4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 63784849

IUPAC4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-18(10-11-3-2-4-14(17)9-11)15(19)12-5-7-13(8-6-12)16(20)21/h2-4,9,12-13H,5-8,10H2,1H3,(H,20,21)
InChIKeyXUFVOJIYIZVUMR-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.30
Rot. Bonds4

About 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63784849) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63784849
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20BrNO3/c1-18(10-11-3-2-4-14(17)9-11)15(19)12-5-7-13(8-6-12)16(20)21/h2-4,9,12-13H,5-8,10H2,1H3,(H,20,21)
InChIKeyXUFVOJIYIZVUMR-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-amino-N-[(3-bromophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide
CID 120985389
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
(2S)-N-[(3-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717187
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377108
4-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165548
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969
2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
CID 79263968
3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
CID 117043036
N-[(3-bromophenyl)methyl]-N,4-dimethylpiperazine-2-carboxamide
CID 115178038

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 63784849) is 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1cccc(Br)c1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XUFVOJIYIZVUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-18(10-11-3-2-4-14(17)9-11)15(19)12-5-7-13(8-6-12)16(20)21/h2-4,9,12-13H,5-8,10H2,1H3,(H,20,21).
What are the key properties of 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).