3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide

C13H16ClN3O — CID 115162649

IUPAC3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
SMILESCn1cnc2cc(CCNC(=O)CCCl)ccc21
InChIInChI=1S/C13H16ClN3O/c1-17-9-16-11-8-10(2-3-12(11)17)5-7-15-13(18)4-6-14/h2-3,8-9H,4-7H2,1H3,(H,15,18)
InChIKeyBYZHDFJYFKQGIS-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.86
Rot. Bonds5

About 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide

3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide (PubChem CID 115162649) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
PubChem CID115162649
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
SMILESCn1cnc2cc(CCNC(=O)CCCl)ccc21
InChIInChI=1S/C13H16ClN3O/c1-17-9-16-11-8-10(2-3-12(11)17)5-7-15-13(18)4-6-14/h2-3,8-9H,4-7H2,1H3,(H,15,18)
InChIKeyBYZHDFJYFKQGIS-UHFFFAOYSA-N
XLogP1.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.86
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

N-[2-(1-methylbenzimidazol-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110791656
5-(2-chloroethyl)-1-methylbenzimidazole
CID 82255547
3-amino-2-hydroxy-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115180781
N-[2-(1-methylbenzimidazol-5-yl)ethyl]azetidine-3-carboxamide
CID 115159038
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361
4-(1-methylbenzimidazol-5-yl)butanehydrazide
CID 116843638
3-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzamide
CID 110791606
benzyl N-[2-(1-methylbenzimidazol-5-yl)ethyl]carbamate
CID 110791642
N-[2-(4-chlorophenyl)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 110692599
(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
CID 115237307
3-acetamido-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzamide
CID 110796161
N-[2-(1-methylbenzimidazol-5-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110796152

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide (CID 115162649) is 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide is Cn1cnc2cc(CCNC(=O)CCCl)ccc21.
What is the InChIKey of 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide?
The InChIKey is BYZHDFJYFKQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-17-9-16-11-8-10(2-3-12(11)17)5-7-15-13(18)4-6-14/h2-3,8-9H,4-7H2,1H3,(H,15,18).
What are the key properties of 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide?
3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide has a molecular weight of 265.74 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 115162649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).