3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide

C8H12ClN3O — CID 64532215

IUPAC3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(4-9)8(13)12-5-7-10-2-3-11-7/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPBBDHLWTOZRERS-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.90
Rot. Bonds4

About 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide

3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide (PubChem CID 64532215) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
PubChem CID64532215
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
SMILESCC(CCl)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(4-9)8(13)12-5-7-10-2-3-11-7/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyPBBDHLWTOZRERS-UHFFFAOYSA-N
XLogP0.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498569
(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 70080723
propan-2-yl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64530068
2-(azepan-1-yl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 71984266
2-methylpropyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531064
N-(1H-imidazol-2-ylmethyl)-2-propan-2-yloxyacetamide
CID 112691042
2-cyano-N-(1H-imidazol-2-ylmethyl)pentanamide
CID 64530573
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
2-(3-aminophenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 106591515
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
CID 64889363
(2R)-1-(1H-imidazol-2-ylmethylamino)propan-2-ol
CID 92763391

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide (CID 64532215) is 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide is CC(CCl)C(=O)NCc1ncc[nH]1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide?
The InChIKey is PBBDHLWTOZRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(4-9)8(13)12-5-7-10-2-3-11-7/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide?
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide has a molecular weight of 201.66 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide is sourced from PubChem (CID 64532215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).