2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide

C16H22ClN3O — CID 61478328

IUPAC2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H22ClN3O/c1-5-8-18-16(21)12(4)20-14-7-6-10(2)9-13(14)19-15(20)11(3)17/h6-7,9,11-12H,5,8H2,1-4H3,(H,18,21)
InChIKeyOTEONMRZDFQQNS-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.73
Rot. Bonds5

About 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide

2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide (PubChem CID 61478328) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
PubChem CID61478328
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H22ClN3O/c1-5-8-18-16(21)12(4)20-14-7-6-10(2)9-13(14)19-15(20)11(3)17/h6-7,9,11-12H,5,8H2,1-4H3,(H,18,21)
InChIKeyOTEONMRZDFQQNS-UHFFFAOYSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide (CID 61478328) is 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide is CCCNC(=O)C(C)n1c(C(C)Cl)nc2cc(C)ccc21.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide?
The InChIKey is OTEONMRZDFQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-8-18-16(21)12(4)20-14-7-6-10(2)9-13(14)19-15(20)11(3)17/h6-7,9,11-12H,5,8H2,1-4H3,(H,18,21).
What are the key properties of 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide?
2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide has a molecular weight of 307.83 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide is sourced from PubChem (CID 61478328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).