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Molecule
3-[[[(4-Chlorophenyl)Methyl][(5-Nitro-2-Thienyl)Methyl]Amino]Methyl]-N-Pentyl-1-Pyrrolidinecarboxamide
CAS: 1379686-29-9 · C23H31ClN4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1379686-29-9
- Molecular Formula
- C23H31ClN4O3S
- Molecular Mass
- 479.05 g/mol
Identifiers
CAS Registry Number
1379686-29-9
SMILES
CCCCCN=C(O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChI Key
PPUYOYQTTWJTIU-UHFFFAOYSA-N
InChI
InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
Names and Synonyms
- 3-[[[(4-Chlorophenyl)Methyl][(5-Nitro-2-Thienyl)Methyl]Amino]Methyl]-N-Pentyl-1-Pyrrolidinecarboxamide Synonym
- 1-Pyrrolidinecarboxamide, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl- Synonym
- 3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl-1-pyrrolidinecarboxamide Synonym
- SR 9011 Synonym
- 3-[[(4-Chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.05 g/mol | CAS Common Chemistry |
| 479.0460000000002 g/mol | RDKit | |
| 479.046 g/mol | RDKit | |
| 479.036 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCCCC)N1CCC(C1)CN(CC=2SC(=CC2)N(=O)=O)CC3=CC=C(Cl)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) | CAS Common Chemistry |
| InChI Key | InChIKey=PPUYOYQTTWJTIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl-1-pyrrolidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.21000000000001 Ų | RDKit |
| 82.21 Ų | RDKit | |
| LogP | 5.738000000000006 | RDKit |
| 5.738 | RDKit | |
| Molar Refractivity | 130.67520000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 478.18053953199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 479.05 g/mol. Edit any field — others recompute live.
