2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid

C16H20BrNO3 — CID 104850715

IUPAC2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid
SMILESCc1cc(Br)cc(C(=O)NC(C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C16H20BrNO3/c1-10-7-12(9-13(17)8-10)15(19)18-14(16(20)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEAJPSFVOVRTPJ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.52
Rot. Bonds4

About 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid

2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid (PubChem CID 104850715) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid
PubChem CID104850715
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid
SMILESCc1cc(Br)cc(C(=O)NC(C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C16H20BrNO3/c1-10-7-12(9-13(17)8-10)15(19)18-14(16(20)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEAJPSFVOVRTPJ-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-[(3,5-dibromobenzoyl)amino]acetic acid
CID 107971371
2-cyclohexyl-2-[(3,5-dichlorobenzoyl)amino]acetic acid
CID 61014510
2-cyclohexyl-2-[(3,5-difluorobenzoyl)amino]acetic acid
CID 61014771
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
2-cyclopropyl-2-[(4-methylbenzoyl)amino]acetic acid
CID 55108281
2-[(5-bromo-2-hydroxybenzoyl)amino]-2-cyclohexylacetic acid
CID 107729315
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938934
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
N-(2-amino-1-cyclohexylethyl)-3,5-dibromobenzamide
CID 107973523

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid (CID 104850715) is 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid is Cc1cc(Br)cc(C(=O)NC(C(=O)O)C2CCCCC2)c1.
What is the InChIKey of 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid?
The InChIKey is AEAJPSFVOVRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10-7-12(9-13(17)8-10)15(19)18-14(16(20)21)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid?
2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid has a molecular weight of 354.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylbenzoyl)amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 104850715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).