N-(3-chloropropyl)-3-methylimidazole-4-carboxamide

C8H12ClN3O — CID 103511152

IUPACN-(3-chloropropyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCCCl
InChIInChI=1S/C8H12ClN3O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyLUTADBODBHELFU-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.78
Rot. Bonds4

About N-(3-chloropropyl)-3-methylimidazole-4-carboxamide

N-(3-chloropropyl)-3-methylimidazole-4-carboxamide (PubChem CID 103511152) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is N-(3-chloropropyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-3-methylimidazole-4-carboxamide
PubChem CID103511152
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC NameN-(3-chloropropyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCCCl
InChIInChI=1S/C8H12ClN3O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyLUTADBODBHELFU-UHFFFAOYSA-N
XLogP0.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
N-[3-(2-hydroxyethoxy)propyl]-3-methylimidazole-4-carboxamide
CID 106305682
N-[3-(cyclopropylamino)propyl]-3-methylimidazole-4-carboxamide
CID 103511511
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-3-methylimidazole-4-carboxamide
CID 103511885
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-3-methylimidazole-4-carboxamide
CID 103511904
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(3-cyclohexyloxypropyl)-3-methylimidazole-4-carboxamide
CID 122562458
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-chloropropyl)-3-methylimidazole-4-carboxamide (CID 103511152) is N-(3-chloropropyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NCCCCl.
What is the InChIKey of N-(3-chloropropyl)-3-methylimidazole-4-carboxamide?
The InChIKey is LUTADBODBHELFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2-4H2,1H3,(H,11,13).
What are the key properties of N-(3-chloropropyl)-3-methylimidazole-4-carboxamide?
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide has a molecular weight of 201.66 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).