N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide

C18H26ClNO — CID 114304211

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NC2(CCl)CCC(C)CC2)c(C)c1
InChIInChI=1S/C18H26ClNO/c1-12-5-7-18(11-19,8-6-12)20-17(21)16-14(3)9-13(2)10-15(16)4/h9-10,12H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyKTWVAUCNKQEOTH-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.53
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide (PubChem CID 114304211) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
PubChem CID114304211
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NC2(CCl)CCC(C)CC2)c(C)c1
InChIInChI=1S/C18H26ClNO/c1-12-5-7-18(11-19,8-6-12)20-17(21)16-14(3)9-13(2)10-15(16)4/h9-10,12H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyKTWVAUCNKQEOTH-UHFFFAOYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(2,5-dimethylphenyl)acetamide
CID 114304371
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,4,6-trimethylbenzamide
CID 65120092
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-4-methylcyclohexyl]thiadiazole-5-carboxamide
CID 114304344
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
N-[1-(bromomethyl)cyclohexyl]-2,4,6-trimethylbenzamide
CID 114314026
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
CID 114304180
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
CID 114304186
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-fluoropyridine-2-carboxamide
CID 104643153

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide (CID 114304211) is N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NC2(CCl)CCC(C)CC2)c(C)c1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide?
The InChIKey is KTWVAUCNKQEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-12-5-7-18(11-19,8-6-12)20-17(21)16-14(3)9-13(2)10-15(16)4/h9-10,12H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide has a molecular weight of 307.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 114304211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).