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

C17H22BrNO3 — CID 120545978

IUPAC2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(C(=O)NC1(C)CCCCC1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO3/c1-11(12-6-8-13(18)9-7-12)15(20)19-17(2)10-4-3-5-14(17)16(21)22/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVWNVILVLTNKETO-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.70
Rot. Bonds4

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

2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545978) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545978
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(C(=O)NC1(C)CCCCC1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO3/c1-11(12-6-8-13(18)9-7-12)15(20)19-17(2)10-4-3-5-14(17)16(21)22/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVWNVILVLTNKETO-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 120545463
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
3-[2-(4-bromophenyl)propanoylamino]thiolane-3-carboxylic acid
CID 120531444
2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546441
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546231
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546015
2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546085
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120545978) is 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is CC(C(=O)NC1(C)CCCCC1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is VWNVILVLTNKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-11(12-6-8-13(18)9-7-12)15(20)19-17(2)10-4-3-5-14(17)16(21)22/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).