1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid

C16H28N2O3 — CID 64562536

IUPAC1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid
SMILESCCC1CCCCC1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-12-8-5-6-9-13(12)17-16(21)18-11-7-3-4-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDIXYPLKQLZQON-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid

1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64562536) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64562536
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid
SMILESCCC1CCCCC1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-2-12-8-5-6-9-13(12)17-16(21)18-11-7-3-4-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDIXYPLKQLZQON-UHFFFAOYSA-N
XLogP2.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,2-dimethylcyclopropyl)carbamoyl]azepane-2-carboxylic acid
CID 64564491
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
(2R)-1-(cyclobutylcarbamoyl)piperidine-2-carboxylic acid
CID 94424057
1-[(2-aminocyclohexyl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430249
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
(2R)-1-(cyclopentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78922982
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
(2R)-1-[(2,3-dimethylcyclopentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79001469
1-N-[(1R,2R)-2-ethylcyclopropyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 136581611
2-[(2-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816386
1-[(1-methylpyrrolidin-3-yl)carbamoyl]piperidine-2-carboxylic acid
CID 54950139

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid (CID 64562536) is 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid is CCC1CCCCC1NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is PDIXYPLKQLZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-12-8-5-6-9-13(12)17-16(21)18-11-7-3-4-10-14(18)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid?
1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylcyclohexyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).