2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

C17H22BrNO3 — CID 120546495

IUPAC2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCc2ccc(Br)cc2)CCCCC1C(=O)O
InChIInChI=1S/C17H22BrNO3/c1-17(11-3-2-4-14(17)16(21)22)19-15(20)10-7-12-5-8-13(18)9-6-12/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyUYKVDHHHYDFJKL-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546495) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546495
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)CCc2ccc(Br)cc2)CCCCC1C(=O)O
InChIInChI=1S/C17H22BrNO3/c1-17(11-3-2-4-14(17)16(21)22)19-15(20)10-7-12-5-8-13(18)9-6-12/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyUYKVDHHHYDFJKL-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545156
2-[3-(1H-indol-3-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546197
2-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120546470
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546374
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546231
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120546495) is 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)CCc2ccc(Br)cc2)CCCCC1C(=O)O.
What is the InChIKey of 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is UYKVDHHHYDFJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(11-3-2-4-14(17)16(21)22)19-15(20)10-7-12-5-8-13(18)9-6-12/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).