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Molecule
2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]Acetic Acid
CAS: 475085-57-5 · C25H29N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475085-57-5
- Molecular Formula
- C25H29N3O3
- Molecular Mass
- 419.53 g/mol
Identifiers
CAS Registry Number
475085-57-5
SMILES
CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChI Key
OJQMKCBWYCWFPU-UHFFFAOYSA-N
InChI
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
Names and Synonyms
- 2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]Acetic Acid Synonym
- Acetic acid, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]- Synonym
- Acetic acid, [4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]butoxy]- Synonym
- 2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid Synonym
- MRE 269 Synonym
- ACT 333679 Synonym
- [4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]acetic acid Synonym
- 2-[4-[(5,6-Diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy]acetic acid Synonym
- 2-(4-((5,6-Diphenylpyrazin-2-yl)(isopropyl)amino)butoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.53 g/mol | CAS Common Chemistry |
| 419.5250000000001 g/mol | RDKit | |
| 419.525 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COCCCCN(C1=NC(C2=CC=CC=C2)=C(N=C1)C=3C=CC=CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=OJQMKCBWYCWFPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 75.55 Ų | RDKit |
| 74.26 Ų | chempirical lib | |
| LogP | 4.906800000000004 | RDKit |
| 4.9068 | RDKit | |
| Molar Refractivity | 123.07480000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 419.2208917880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 419.53 g/mol. Edit any field — others recompute live.
