2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone

C14H15Cl2N3O — CID 104838625

IUPAC2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1c(CCl)nc2c(Cl)cccc21)N1CCCC1
InChIInChI=1S/C14H15Cl2N3O/c15-8-12-17-14-10(16)4-3-5-11(14)19(12)9-13(20)18-6-1-2-7-18/h3-5H,1-2,6-9H2
InChIKeyDCNGSZZOYAYBED-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 104838625) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID104838625
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1c(CCl)nc2c(Cl)cccc21)N1CCCC1
InChIInChI=1S/C14H15Cl2N3O/c15-8-12-17-14-10(16)4-3-5-11(14)19(12)9-13(20)18-6-1-2-7-18/h3-5H,1-2,6-9H2
InChIKeyDCNGSZZOYAYBED-UHFFFAOYSA-N
XLogP3.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 104837307
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 113459222
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
CID 106278961
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-chlorobenzamide
CID 17007549
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
N-[3-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983601
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 104838625) is 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1c(CCl)nc2c(Cl)cccc21)N1CCCC1.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DCNGSZZOYAYBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c15-8-12-17-14-10(16)4-3-5-11(14)19(12)9-13(20)18-6-1-2-7-18/h3-5H,1-2,6-9H2.
What are the key properties of 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 312.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 104838625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).