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

C8H12ClN3O — CID 64511881

IUPAC2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(9)8(13)12(2)5-7-10-3-4-11-7/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyJZANBQLXBCXKLH-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.00
Rot. Bonds3

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

2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide (PubChem CID 64511881) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
PubChem CID64511881
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
SMILESCC(Cl)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C8H12ClN3O/c1-6(9)8(13)12(2)5-7-10-3-4-11-7/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyJZANBQLXBCXKLH-UHFFFAOYSA-N
XLogP1.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.00
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

N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbutanamide
CID 64510546
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64511880
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64512267
6-amino-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylheptanamide
CID 65291202
N-(1H-imidazol-2-ylmethyl)-N,3,4,4-tetramethylpentanamide
CID 63939448
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 106312421
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
3-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64519617
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
CID 64511696
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide (CID 64511881) is 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide is CC(Cl)C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The InChIKey is JZANBQLXBCXKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(9)8(13)12(2)5-7-10-3-4-11-7/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide has a molecular weight of 201.66 g/mol, XLogP of 1.00, 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-methylpropanamide is sourced from PubChem (CID 64511881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).