3-(azepane-1-carbonylamino)-4-chlorobenzoic acid

C14H17ClN2O3 — CID 61188522

IUPAC3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H17ClN2O3/c15-11-6-5-10(13(18)19)9-12(11)16-14(20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,20)(H,18,19)
InChIKeyVQZNIVZFVAOINL-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.45
Rot. Bonds2

About 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid

3-(azepane-1-carbonylamino)-4-chlorobenzoic acid (PubChem CID 61188522) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
PubChem CID61188522
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H17ClN2O3/c15-11-6-5-10(13(18)19)9-12(11)16-14(20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,20)(H,18,19)
InChIKeyVQZNIVZFVAOINL-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 72863358
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CID 112730281
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
2-chloro-6-(piperidine-1-carbonylamino)benzoic acid
CID 63722614
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid?
The IUPAC name of 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid (CID 61188522) is 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid?
The canonical SMILES for 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(NC(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid?
The InChIKey is VQZNIVZFVAOINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-6-5-10(13(18)19)9-12(11)16-14(20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,20)(H,18,19).
What are the key properties of 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid?
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 61188522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).