2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide

C13H15ClIN3O — CID 66080655

IUPAC2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O/c1-3-16-13(19)8(2)18-11-5-4-9(15)6-10(11)17-12(18)7-14/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyFICPHYFSPGLIJW-UHFFFAOYSA-N
MW391.64 g/mol
LogP3.08
Rot. Bonds4

About 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 66080655) has the molecular formula C13H15ClIN3O and a molecular weight of 391.64 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
PubChem CID66080655
Molecular FormulaC13H15ClIN3O
Molecular Weight391.64 g/mol
Exact Mass390.99
IUPAC Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O/c1-3-16-13(19)8(2)18-11-5-4-9(15)6-10(11)17-12(18)7-14/h4-6,8H,3,7H2,1-2H3,(H,16,19)
InChIKeyFICPHYFSPGLIJW-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]-N-ethylpropanamide
CID 104715559
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
CID 66082460
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
CID 66081448
2-(chloromethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081645
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352
2-(chloromethyl)-5-iodo-1-(1-methoxypentan-2-yl)benzimidazole
CID 66080675
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
CID 114134878
2-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-propylpropanamide
CID 115471248
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346044

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide (CID 66080655) is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)C(C)n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is FICPHYFSPGLIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O/c1-3-16-13(19)8(2)18-11-5-4-9(15)6-10(11)17-12(18)7-14/h4-6,8H,3,7H2,1-2H3,(H,16,19).
What are the key properties of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide?
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 391.64 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 66080655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).