N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide

C10H16ClN3O — CID 107975233

IUPACN-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(Cl)CC(C)NC(=O)c1cn(C)cn1
InChIInChI=1S/C10H16ClN3O/c1-7(11)4-8(2)13-10(15)9-5-14(3)6-12-9/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyGSWAWCLTTNMNEZ-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.56
Rot. Bonds4

About N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide

N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide (PubChem CID 107975233) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
PubChem CID107975233
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(Cl)CC(C)NC(=O)c1cn(C)cn1
InChIInChI=1S/C10H16ClN3O/c1-7(11)4-8(2)13-10(15)9-5-14(3)6-12-9/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyGSWAWCLTTNMNEZ-UHFFFAOYSA-N
XLogP1.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.56
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-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107974224
N-(4-hydroxy-3-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 103860562
N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
CID 113340016
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
N-[2-(1-chloroethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975038
N-(1-amino-3-methoxypropan-2-yl)-1-methylimidazole-4-carboxamide
CID 106180129
N-(2-amino-1-cyclopropylethyl)-1-methylimidazole-4-carboxamide
CID 107973326
5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 107971710
N-(3-bromo-2-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975347

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide (CID 107975233) is N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide is CC(Cl)CC(C)NC(=O)c1cn(C)cn1.
What is the InChIKey of N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide?
The InChIKey is GSWAWCLTTNMNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-7(11)4-8(2)13-10(15)9-5-14(3)6-12-9/h5-8H,4H2,1-3H3,(H,13,15).
What are the key properties of N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide?
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).