4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole

C16H21Cl2N3 — CID 104837714

IUPAC4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H21Cl2N3/c1-2-20-9-7-12(10-20)11-21-14-5-3-4-13(18)16(14)19-15(21)6-8-17/h3-5,12H,2,6-11H2,1H3
InChIKeyLCTHUVPHRBYXHA-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.81
Rot. Bonds5

About 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole

4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (PubChem CID 104837714) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
PubChem CID104837714
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC Name4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H21Cl2N3/c1-2-20-9-7-12(10-20)11-21-14-5-3-4-13(18)16(14)19-15(21)6-8-17/h3-5,12H,2,6-11H2,1H3
InChIKeyLCTHUVPHRBYXHA-UHFFFAOYSA-N
XLogP3.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
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 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (CID 104837714) is 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is CCN1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The InChIKey is LCTHUVPHRBYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-2-20-9-7-12(10-20)11-21-14-5-3-4-13(18)16(14)19-15(21)6-8-17/h3-5,12H,2,6-11H2,1H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole has a molecular weight of 326.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is sourced from PubChem (CID 104837714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).