N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide

C11H18ClN3O — CID 106156832

IUPACN-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
SMILESCC(CCl)CCCNC(=O)c1cncn1C
InChIInChI=1S/C11H18ClN3O/c1-9(6-12)4-3-5-14-11(16)10-7-13-8-15(10)2/h7-9H,3-6H2,1-2H3,(H,14,16)
InChIKeyHRYJFOFLGMOIJL-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.80
Rot. Bonds6

About N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide

N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide (PubChem CID 106156832) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
PubChem CID106156832
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
SMILESCC(CCl)CCCNC(=O)c1cncn1C
InChIInChI=1S/C11H18ClN3O/c1-9(6-12)4-3-5-14-11(16)10-7-13-8-15(10)2/h7-9H,3-6H2,1-2H3,(H,14,16)
InChIKeyHRYJFOFLGMOIJL-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.80
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-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
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-(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-[(4R)-4-(5,6-dimethoxycyclohepta-1,4,6-trien-1-yl)pentyl]-3-methylimidazole-4-carboxamide
CID 143506548
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-(5-chloro-4-methylpentyl)-1H-pyrazole-4-carboxamide
CID 106156781
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-3-methylimidazole-4-carboxamide
CID 103511904

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide (CID 106156832) is N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide is CC(CCl)CCCNC(=O)c1cncn1C.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide?
The InChIKey is HRYJFOFLGMOIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-9(6-12)4-3-5-14-11(16)10-7-13-8-15(10)2/h7-9H,3-6H2,1-2H3,(H,14,16).
What are the key properties of N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide?
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide has a molecular weight of 243.74 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 106156832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).