2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C15H19BrN2O3 — CID 64815711

IUPAC2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NC2CCCCC2C(=O)O)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-7-13(11(16)8-9)18-15(21)17-12-5-3-2-4-10(12)14(19)20/h6-8,10,12H,2-5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDDFWMFJVLURGHQ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.52
Rot. Bonds3

About 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid

2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64815711) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64815711
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)NC2CCCCC2C(=O)O)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-7-13(11(16)8-9)18-15(21)17-12-5-3-2-4-10(12)14(19)20/h6-8,10,12H,2-5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyDDFWMFJVLURGHQ-UHFFFAOYSA-N
XLogP3.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 82766632
3-[(2-bromo-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031810
1-(2,4-dimethylphenyl)-3-(2-methylcyclohexyl)urea
CID 17265372
2-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81279700
2-[(4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816695
2-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 79046093
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854411
N-(2-bromo-4-methylphenyl)cyclohexanecarboxamide
CID 3728666
2-[(4-methoxy-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816365
1-(2-bromo-4-methylphenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111473081
N-(2-bromo-4-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583701
1-N-(2-bromo-4-methylphenyl)-2-N-cyclopentylcyclopropane-1,2-dicarboxamide
CID 109132143

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 64815711) is 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)NC2CCCCC2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DDFWMFJVLURGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-6-7-13(11(16)8-9)18-15(21)17-12-5-3-2-4-10(12)14(19)20/h6-8,10,12H,2-5H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64815711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).