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

C16H21Cl2N3 — CID 104837716

IUPAC4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H21Cl2N3/c1-3-20-8-7-12(9-20)10-21-14-6-4-5-13(18)15(14)19-16(21)11(2)17/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyPUBKYUXWIACZJB-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.33
Rot. Bonds4

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

4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (PubChem CID 104837716) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
PubChem CID104837716
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC Name4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCCN1CCC(Cn2c(C(C)Cl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H21Cl2N3/c1-3-20-8-7-12(9-20)10-21-14-6-4-5-13(18)15(14)19-16(21)11(2)17/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyPUBKYUXWIACZJB-UHFFFAOYSA-N
XLogP4.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.33
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-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole (CID 104837716) is 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is CCN1CCC(Cn2c(C(C)Cl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
The InChIKey is PUBKYUXWIACZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-3-20-8-7-12(9-20)10-21-14-6-4-5-13(18)15(14)19-16(21)11(2)17/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole?
4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole has a molecular weight of 326.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole is sourced from PubChem (CID 104837716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).