4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid

C29H39N3O3 — CID 21478479

IUPAC4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCN(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C29H39N3O3/c1-31(2)24-16-12-22(13-17-24)20-32-27-11-7-6-10-23(27)15-19-25(28(32)33)30-26(29(34)35)18-14-21-8-4-3-5-9-21/h6-7,10-13,16-17,21,25-26,30H,3-5,8-9,14-15,18-20H2,1-2H3,(H,34,35)
InChIKeyVUTPHDMFFNXHBA-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.00
Rot. Bonds9

About 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid

4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (PubChem CID 21478479) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
PubChem CID21478479
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
SMILESCN(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1
InChIInChI=1S/C29H39N3O3/c1-31(2)24-16-12-22(13-17-24)20-32-27-11-7-6-10-23(27)15-19-25(28(32)33)30-26(29(34)35)18-14-21-8-4-3-5-9-21/h6-7,10-13,16-17,21,25-26,30H,3-5,8-9,14-15,18-20H2,1-2H3,(H,34,35)
InChIKeyVUTPHDMFFNXHBA-UHFFFAOYSA-N
XLogP5.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The IUPAC name of 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid (CID 21478479) is 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is CN(C)c1ccc(CN2C(=O)C(NC(CCC3CCCCC3)C(=O)O)CCc3ccccc32)cc1.
What is the InChIKey of 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
The InChIKey is VUTPHDMFFNXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-31(2)24-16-12-22(13-17-24)20-32-27-11-7-6-10-23(27)15-19-25(28(32)33)30-26(29(34)35)18-14-21-8-4-3-5-9-21/h6-7,10-13,16-17,21,25-26,30H,3-5,8-9,14-15,18-20H2,1-2H3,(H,34,35).
What are the key properties of 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid?
4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid has a molecular weight of 477.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-[[1-[[4-(dimethylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 21478479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).