4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid

C14H17BrN2O3 — CID 61193976

IUPAC4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1cc(Br)ccc1C(=O)O)C1CCCC1
InChIInChI=1S/C14H17BrN2O3/c1-17(10-4-2-3-5-10)14(20)16-12-8-9(15)6-7-11(12)13(18)19/h6-8,10H,2-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyFTYFUILJVSCIRM-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.55
Rot. Bonds3

About 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid

4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 61193976) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
PubChem CID61193976
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1cc(Br)ccc1C(=O)O)C1CCCC1
InChIInChI=1S/C14H17BrN2O3/c1-17(10-4-2-3-5-10)14(20)16-12-8-9(15)6-7-11(12)13(18)19/h6-8,10H,2-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyFTYFUILJVSCIRM-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63655148
2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methylbenzoic acid
CID 45267881
5-chloro-2-[[cyclohexyl(methyl)carbamoyl]amino]benzoic acid
CID 61189598
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
3-(2-bromophenyl)-1-cyclohexyl-1-methylurea
CID 108868725
3-[[cyclopentyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61194333
4-[[cyclopentyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61194151
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63656160
1-cyclohexyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 4089734
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid (CID 61193976) is 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid is CN(C(=O)Nc1cc(Br)ccc1C(=O)O)C1CCCC1.
What is the InChIKey of 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is FTYFUILJVSCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-17(10-4-2-3-5-10)14(20)16-12-8-9(15)6-7-11(12)13(18)19/h6-8,10H,2-5H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid?
4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61193976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).