2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C27H35N3O3 — CID 21478468

IUPAC2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESNc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C27H35N3O3/c28-22-14-10-20(11-15-22)18-30-25-9-5-4-8-21(25)13-17-23(26(30)31)29-24(27(32)33)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,19,23-24,29H,1-3,6-7,12-13,16-18,28H2,(H,32,33)
InChIKeyZOEXTTOBTGLDTJ-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.52
Rot. Bonds8

About 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 21478468) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
PubChem CID21478468
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESNc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C27H35N3O3/c28-22-14-10-20(11-15-22)18-30-25-9-5-4-8-21(25)13-17-23(26(30)31)29-24(27(32)33)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,19,23-24,29H,1-3,6-7,12-13,16-18,28H2,(H,32,33)
InChIKeyZOEXTTOBTGLDTJ-UHFFFAOYSA-N
XLogP4.52
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The IUPAC name of 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 21478468) is 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.
What is the SMILES notation for 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The canonical SMILES for 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is Nc1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The InChIKey is ZOEXTTOBTGLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c28-22-14-10-20(11-15-22)18-30-25-9-5-4-8-21(25)13-17-23(26(30)31)29-24(27(32)33)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,19,23-24,29H,1-3,6-7,12-13,16-18,28H2,(H,32,33).
What are the key properties of 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 449.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 21478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).