3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide

C12H13Cl2N3O — CID 104837684

IUPAC3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
SMILESNC(=O)CCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H13Cl2N3O/c13-6-4-11-16-12-8(14)2-1-3-9(12)17(11)7-5-10(15)18/h1-3H,4-7H2,(H2,15,18)
InChIKeySMLSHPBTLTWDSO-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.35
Rot. Bonds5

About 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide

3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide (PubChem CID 104837684) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
PubChem CID104837684
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
SMILESNC(=O)CCn1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H13Cl2N3O/c13-6-4-11-16-12-8(14)2-1-3-9(12)17(11)7-5-10(15)18/h1-3H,4-7H2,(H2,15,18)
InChIKeySMLSHPBTLTWDSO-UHFFFAOYSA-N
XLogP2.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.35
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

5-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]pentanamide
CID 106240467
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
2-[2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240573

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide?
The IUPAC name of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide (CID 104837684) is 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide is NC(=O)CCn1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide?
The InChIKey is SMLSHPBTLTWDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-6-4-11-16-12-8(14)2-1-3-9(12)17(11)7-5-10(15)18/h1-3H,4-7H2,(H2,15,18).
What are the key properties of 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide?
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide has a molecular weight of 286.16 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 104837684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).