4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid

C14H17BrN2O3 — CID 107813963

IUPAC4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCC1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c15-11-6-5-10(13(18)19)7-12(11)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20)
InChIKeyKQSPYQBKDSZQMN-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.46
Rot. Bonds4

About 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid

4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid (PubChem CID 107813963) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
PubChem CID107813963
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCC1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c15-11-6-5-10(13(18)19)7-12(11)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20)
InChIKeyKQSPYQBKDSZQMN-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic 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

4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid (CID 107813963) is 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCC1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid?
The InChIKey is KQSPYQBKDSZQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-6-5-10(13(18)19)7-12(11)17-14(20)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid?
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).