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

C16H21BrN2O3 — CID 122001618

IUPAC4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21BrN2O3/c1-10-8-13(17)5-2-12(10)9-18-16(22)19-14-6-3-11(4-7-14)15(20)21/h2,5,8,11,14H,3-4,6-7,9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyCFUOSXZCIPWZHN-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.20
Rot. Bonds4

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

4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122001618) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122001618
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21BrN2O3/c1-10-8-13(17)5-2-12(10)9-18-16(22)19-14-6-3-11(4-7-14)15(20)21/h2,5,8,11,14H,3-4,6-7,9H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyCFUOSXZCIPWZHN-UHFFFAOYSA-N
XLogP3.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275
4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122013522
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
4-[[2-(2-methoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005941
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63309326
3-amino-N-[(4-bromo-2-methylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119780965
4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005886

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122001618) is 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1cc(Br)ccc1CNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CFUOSXZCIPWZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-8-13(17)5-2-12(10)9-18-16(22)19-14-6-3-11(4-7-14)15(20)21/h2,5,8,11,14H,3-4,6-7,9H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122001618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).