3-(azepane-2-carbonylamino)-4-methoxybenzoic acid

C15H20N2O4 — CID 64568363

IUPAC3-(azepane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H20N2O4/c1-21-13-7-6-10(15(19)20)9-12(13)17-14(18)11-5-3-2-4-8-16-11/h6-7,9,11,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySKKNXDIDKFMUDZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.86
Rot. Bonds4

About 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid

3-(azepane-2-carbonylamino)-4-methoxybenzoic acid (PubChem CID 64568363) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(azepane-2-carbonylamino)-4-methoxybenzoic acid
PubChem CID64568363
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(azepane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H20N2O4/c1-21-13-7-6-10(15(19)20)9-12(13)17-14(18)11-5-3-2-4-8-16-11/h6-7,9,11,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySKKNXDIDKFMUDZ-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-methoxy-5-sulfamoylphenyl)piperidine-2-carboxamide
CID 104913098
N-(3,4-dimethoxyphenyl)azepane-2-carboxamide
CID 64562794
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411626
(2S)-N-(3,4-dimethoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 119673647
5-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914464
4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
(2R)-N-(4-methoxy-3-methylphenyl)piperidine-2-carboxamide
CID 94222952
(2S)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide
CID 61178330
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
methyl 3-methyl-4-(piperidine-2-carbonylamino)benzoate
CID 43712698
(2S)-N-(4-acetamido-3-methoxyphenyl)piperidine-2-carboxamide
CID 103808843

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The IUPAC name of 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid (CID 64568363) is 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)C1CCCCCN1.
What is the InChIKey of 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The InChIKey is SKKNXDIDKFMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-13-7-6-10(15(19)20)9-12(13)17-14(18)11-5-3-2-4-8-16-11/h6-7,9,11,16H,2-5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
3-(azepane-2-carbonylamino)-4-methoxybenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-2-carbonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 64568363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).