N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide

C12H18ClN3O — CID 103512127

IUPACN-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16-9-14-7-10(16)11(17)15-12(8-13)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3,(H,15,17)
InChIKeyIWTPGWDFCUYXNK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide

N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide (PubChem CID 103512127) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide
PubChem CID103512127
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NC1(CCl)CCCCC1
InChIInChI=1S/C12H18ClN3O/c1-16-9-14-7-10(16)11(17)15-12(8-13)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3,(H,15,17)
InChIKeyIWTPGWDFCUYXNK-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(chloromethyl)cyclohexyl]-2-methylpyrazole-3-carboxamide
CID 114303346
N-[1-(chloromethyl)cyclopentyl]-1,5-dimethylpyrazole-4-carboxamide
CID 114300573
3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103510492
N-[1-(chloromethyl)cyclohexyl]furan-3-carboxamide
CID 114303305
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
3,5-dibromo-N-[1-(chloromethyl)cyclohexyl]benzamide
CID 107975022
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
CID 103510980
3-chloro-N-[1-(chloromethyl)cyclohexyl]-5-methylbenzamide
CID 114303388
N-[1-(chloromethyl)cyclohexyl]-2,6-dimethoxybenzamide
CID 114303510

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide (CID 103512127) is N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NC1(CCl)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide?
The InChIKey is IWTPGWDFCUYXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16-9-14-7-10(16)11(17)15-12(8-13)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3,(H,15,17).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide?
N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide has a molecular weight of 255.75 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103512127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).