3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide

C16H22ClNO — CID 63995699

IUPAC3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2cccc(CCl)c2)C(C)C1
InChIInChI=1S/C16H22ClNO/c1-11-6-7-15(12(2)8-11)18-16(19)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15H,6-8,10H2,1-2H3,(H,18,19)
InChIKeyNEQLOHDTEOFMBW-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.98
Rot. Bonds3

About 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide

3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide (PubChem CID 63995699) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide
PubChem CID63995699
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide
SMILESCC1CCC(NC(=O)c2cccc(CCl)c2)C(C)C1
InChIInChI=1S/C16H22ClNO/c1-11-6-7-15(12(2)8-11)18-16(19)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15H,6-8,10H2,1-2H3,(H,18,19)
InChIKeyNEQLOHDTEOFMBW-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-N-(2-methylcyclopropyl)benzamide
CID 62397719
3-(chloromethyl)-N-(2-methylcyclohexyl)benzamide
CID 43333330
3-(chloromethyl)-N-(4-propylcyclohexyl)benzamide
CID 63463700
3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
5-bromo-N-(2,4-dimethylcyclohexyl)thiophene-3-carboxamide
CID 63999980
4-bromo-N-(2,4-dimethylcyclohexyl)-3-fluorobenzamide
CID 63997773
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 170027070
N-(2,4-dimethylcyclohexyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998982
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
4-carbamothioyl-N-(2,4-dimethylcyclohexyl)benzamide
CID 63999184
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
2-amino-N-(2,4-dimethylcyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 65349652

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide (CID 63995699) is 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide is CC1CCC(NC(=O)c2cccc(CCl)c2)C(C)C1.
What is the InChIKey of 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide?
The InChIKey is NEQLOHDTEOFMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11-6-7-15(12(2)8-11)18-16(19)14-5-3-4-13(9-14)10-17/h3-5,9,11-12,15H,6-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide?
3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide has a molecular weight of 279.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide is sourced from PubChem (CID 63995699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).