2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

C7H10ClN3O — CID 64511880

IUPAC2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ncc[nH]1)C(=O)CCl
InChIInChI=1S/C7H10ClN3O/c1-11(7(12)4-8)5-6-9-2-3-10-6/h2-3H,4-5H2,1H3,(H,9,10)
InChIKeyPSSJHRBZMWYGAD-UHFFFAOYSA-N
MW187.63 g/mol
LogP0.61
Rot. Bonds3

About 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide (PubChem CID 64511880) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
PubChem CID64511880
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ncc[nH]1)C(=O)CCl
InChIInChI=1S/C7H10ClN3O/c1-11(7(12)4-8)5-6-9-2-3-10-6/h2-3H,4-5H2,1H3,(H,9,10)
InChIKeyPSSJHRBZMWYGAD-UHFFFAOYSA-N
XLogP0.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940618
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63939272
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
N-(1H-imidazol-2-ylmethyl)-N,3,4,4-tetramethylpentanamide
CID 63939448
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-piperidin-4-ylacetamide
CID 64518653
3-(4-ethylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63929732
3-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64519617
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
CID 63939068
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64512909
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
CID 64511696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide (CID 64511880) is 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide is CN(Cc1ncc[nH]1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The InChIKey is PSSJHRBZMWYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-11(7(12)4-8)5-6-9-2-3-10-6/h2-3H,4-5H2,1H3,(H,9,10).
What are the key properties of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide has a molecular weight of 187.63 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 64511880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).