2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid

C15H19BrN2O3 — CID 107414553

IUPAC2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
SMILESCC1CCC(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-2-3-10(6-9)8-17-15(21)18-11-4-5-13(16)12(7-11)14(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCNBYLGPRWVKCGK-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid

2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid (PubChem CID 107414553) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
PubChem CID107414553
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
SMILESCC1CCC(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-2-3-10(6-9)8-17-15(21)18-11-4-5-13(16)12(7-11)14(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCNBYLGPRWVKCGK-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
5-fluoro-2-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414704
1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
CID 107415057
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
3-chloro-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414471
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
1-[3-(1-hydroxyethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
CID 107415055
2-[4-[(3-methylcyclopentyl)methylcarbamoylamino]pyrazol-1-yl]acetic acid
CID 107414546
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 115296876

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid (CID 107414553) is 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid is CC1CCC(CNC(=O)Nc2ccc(Br)c(C(=O)O)c2)C1.
What is the InChIKey of 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The InChIKey is CNBYLGPRWVKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-2-3-10(6-9)8-17-15(21)18-11-4-5-13(16)12(7-11)14(19)20/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 107414553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).