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Molecule
Phenyl N-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]Carbamate
CAS: 184177-81-9 · C23H23N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 184177-81-9
- Molecular Formula
- C23H23N3O3
- Molecular Mass
- 389.46 g/mol
Identifiers
CAS Registry Number
184177-81-9
SMILES
O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1
InChI Key
IKRKMYDCUZYKHX-UHFFFAOYSA-N
InChI
InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28)
Names and Synonyms
- Phenyl N-[4-[4-(4-Hydroxyphenyl)-1-Piperazinyl]Phenyl]Carbamate Systematic Name
- Carbamic acid, N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-, phenyl ester Synonym
- Carbamic acid, [4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-, phenyl ester Synonym
- Phenyl N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamate Synonym
- [4-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-phenyl]-carbamic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.46 g/mol | CAS Common Chemistry |
| 389.45500000000015 g/mol | RDKit | |
| 389.455 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)NC2=CC=C(C=C2)N3CCN(C4=CC=C(O)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28) | CAS Common Chemistry |
| InChI Key | InChIKey=IKRKMYDCUZYKHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.04 Ų | RDKit |
| 64.58 Ų | chempirical lib | |
| LogP | 4.329700000000003 | RDKit |
| 4.3297 | RDKit | |
| Molar Refractivity | 115.0635 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 389.17394159599996 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 |
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200 ppm
180
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| 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 = 389.46 g/mol. Edit any field — others recompute live.
