4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 79526397

IUPAC4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-10-2-7-13(17)8-14(10)15(19)18-9-11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,3-6,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFKKAHHPJVPZESF-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.38
Rot. Bonds4

About 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526397) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526397
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-10-2-7-13(17)8-14(10)15(19)18-9-11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,3-6,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyFKKAHHPJVPZESF-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470552
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
4-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79803145
2-amino-5-bromo-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106137131
5-amino-N-(cyclobutylmethyl)-2-methylbenzamide;hydrochloride
CID 120622474
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
4-[[(3-methylfuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525609
5-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103800461
4-chloro-N-[(4-chlorocyclohexyl)methyl]-2-methylbenzamide
CID 106134057
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
5-bromo-N-(2-cyclopentyl-2-hydroxyethyl)-2-methylbenzamide
CID 111477730
6-bromo-N-(cyclopropylmethyl)-1-methylindole-3-carboxamide
CID 172654835

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79526397) is 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(Br)cc1C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FKKAHHPJVPZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10-2-7-13(17)8-14(10)15(19)18-9-11-3-5-12(6-4-11)16(20)21/h2,7-8,11-12H,3-6,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).