3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide

C8H12ClN3O — CID 66150216

IUPAC3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1cncc1CCl
InChIInChI=1S/C8H12ClN3O/c1-10-8(13)2-3-12-6-11-5-7(12)4-9/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyUKTZVDPGRRXKEK-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.76
Rot. Bonds4

About 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide

3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide (PubChem CID 66150216) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide
PubChem CID66150216
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1cncc1CCl
InChIInChI=1S/C8H12ClN3O/c1-10-8(13)2-3-12-6-11-5-7(12)4-9/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyUKTZVDPGRRXKEK-UHFFFAOYSA-N
XLogP0.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.76
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

3-[5-(hydroxymethyl)imidazol-1-yl]-N-methylpropanamide
CID 66150409
3-(5-formylimidazol-1-yl)-N-methylpropanamide
CID 66146791
N-methyl-3-(5-phenylimidazol-1-yl)propanamide
CID 58294227
5-(chloromethyl)-1-decylimidazole
CID 18670803
3-[5-(1-amino-3-methylbutyl)imidazol-1-yl]-N-methylpropanamide
CID 114705066
ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
CID 174382996
3-[5-(hydroxymethyl)imidazol-1-yl]-N-propylpropanamide
CID 66150619
3-[5-(aminomethyl)imidazol-1-yl]-N-propylpropanamide
CID 66150956
5-(chloromethyl)-1-(3-fluoropropyl)imidazole
CID 130504730
N-propyl-3-[5-(propylaminomethyl)imidazol-1-yl]propanamide
CID 66150955
2-[5-(chloromethyl)imidazol-1-yl]-N-cyclopropylacetamide
CID 66151866
3-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-N-methylpropanamide
CID 114719199

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide (CID 66150216) is 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide is CNC(=O)CCn1cncc1CCl.
What is the InChIKey of 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide?
The InChIKey is UKTZVDPGRRXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-10-8(13)2-3-12-6-11-5-7(12)4-9/h5-6H,2-4H2,1H3,(H,10,13).
What are the key properties of 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide?
3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide has a molecular weight of 201.66 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 66150216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).