N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide

C10H16ClN3O — CID 107975187

IUPACN-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC(C)(C)CCl)c1
InChIInChI=1S/C10H16ClN3O/c1-10(2,5-11)6-12-9(15)8-4-14(3)7-13-8/h4,7H,5-6H2,1-3H3,(H,12,15)
InChIKeyTWFHZSKBLCVCMW-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.41
Rot. Bonds4

About N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide

N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide (PubChem CID 107975187) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide
PubChem CID107975187
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC(C)(C)CCl)c1
InChIInChI=1S/C10H16ClN3O/c1-10(2,5-11)6-12-9(15)8-4-14(3)7-13-8/h4,7H,5-6H2,1-3H3,(H,12,15)
InChIKeyTWFHZSKBLCVCMW-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)imidazole-4-carboxamide
CID 103860044
N-ethyl-N-(2-hydroxy-2-methylpropyl)-1-methylimidazole-4-carboxamide
CID 103803952
N-[(5-tert-butylthiophen-2-yl)methyl]-1-methylimidazole-4-carboxamide
CID 166250263
N-[(E)-4-aminobut-2-enyl]-1-methylimidazole-4-carboxamide
CID 107973594
N-(1-hydroxy-2-methylpropan-2-yl)-N,1-dimethylimidazole-4-carboxamide
CID 107973093
N-(3-bromo-2-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975347
N-(3-chloro-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
CID 115364627
N-(3-ethyl-2-hydroxypentyl)-1-methylimidazole-4-carboxamide
CID 103803885
N-(2,2-diethoxyethyl)-1-methylimidazole-4-carboxamide
CID 107972296
1-methyl-N-[2-(4-methylimidazol-1-yl)ethyl]imidazole-4-carboxamide
CID 134372971
N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylimidazole-4-carboxamide
CID 118781993

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide (CID 107975187) is N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCC(C)(C)CCl)c1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide?
The InChIKey is TWFHZSKBLCVCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-10(2,5-11)6-12-9(15)8-4-14(3)7-13-8/h4,7H,5-6H2,1-3H3,(H,12,15).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide?
N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide has a molecular weight of 229.71 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).