4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

C14H17BrN2O3 — CID 64686873

IUPAC4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-8-9(15)4-5-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLEYNSHHIDVZCEZ-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.60
Rot. Bonds3

About 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 64686873) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID64686873
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-8-9(15)4-5-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLEYNSHHIDVZCEZ-UHFFFAOYSA-N
XLogP3.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687267
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 104596607
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980315
4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
CID 107023881
2,4-dibromo-N-(1-methylcyclobutyl)benzamide
CID 103883316
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-(methylamino)benzoic acid
CID 13384102
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (CID 64686873) is 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is CC1(NC(=O)Nc2cc(Br)ccc2C(=O)O)CCCC1.
What is the InChIKey of 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is LEYNSHHIDVZCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-14(6-2-3-7-14)17-13(20)16-11-8-9(15)4-5-10(11)12(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 64686873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).