N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide

C11H18ClN3O — CID 103512130

IUPACN-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cncn1C
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-8-15(9)3/h6,8H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyOQUMGNDZWSGEJF-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.95
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 103512130) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID103512130
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCCC(CC)(CCl)NC(=O)c1cncn1C
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-8-15(9)3/h6,8H,4-5,7H2,1-3H3,(H,14,16)
InChIKeyOQUMGNDZWSGEJF-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.95
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-(4-bromo-2-methylbutan-2-yl)-3-methylimidazole-4-carboxamide
CID 103512212
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
N-[1-(chloromethyl)cyclohexyl]-3-methylimidazole-4-carboxamide
CID 103512127
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide
CID 103511157
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
N-(1-hydroxybutan-2-yl)-3-methylimidazole-4-carboxamide
CID 103511286
N-(2-methoxyethoxy)-3-methylimidazole-4-carboxamide
CID 103511267
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide (CID 103512130) is N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide is CCC(CC)(CCl)NC(=O)c1cncn1C.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is OQUMGNDZWSGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)14-10(16)9-6-13-8-15(9)3/h6,8H,4-5,7H2,1-3H3,(H,14,16).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).