4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 122023616

IUPAC4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)NC1CCC(C(=O)O)CC1)CC2
InChIInChI=1S/C20H26N2O4/c1-13(23)16-3-2-14-8-10-22(11-9-17(14)12-16)20(26)21-18-6-4-15(5-7-18)19(24)25/h2-3,12,15,18H,4-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyCEEWSVQNBGKFMG-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.64
Rot. Bonds3

About 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122023616) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122023616
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)NC1CCC(C(=O)O)CC1)CC2
InChIInChI=1S/C20H26N2O4/c1-13(23)16-3-2-14-8-10-22(11-9-17(14)12-16)20(26)21-18-6-4-15(5-7-18)19(24)25/h2-3,12,15,18H,4-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyCEEWSVQNBGKFMG-UHFFFAOYSA-N
XLogP2.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(4-chlorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025175
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024527
2-(5-acetyl-2,3-dihydroindol-1-yl)-N-cyclopropylacetamide
CID 102662276
4-(piperazine-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 19391498
4-[[4-(3-chlorophenyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024099
4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025142
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023780
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61193762
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61443231

Frequently Asked Questions

What is the IUPAC name of 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122023616) is 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CC(=O)c1ccc2c(c1)CCN(C(=O)NC1CCC(C(=O)O)CC1)CC2.
What is the InChIKey of 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CEEWSVQNBGKFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(23)16-3-2-14-8-10-22(11-9-17(14)12-16)20(26)21-18-6-4-15(5-7-18)19(24)25/h2-3,12,15,18H,4-11H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).