5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole

C14H18BrClN4 — CID 83018640

IUPAC5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1N1CCN(C)CC1
InChIInChI=1S/C14H18BrClN4/c1-10(16)14-17-12-9-11(15)3-4-13(12)20(14)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyFNBPVXSLZUJDDE-UHFFFAOYSA-N
MW357.68 g/mol
LogP2.98
Rot. Bonds2

About 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole

5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole (PubChem CID 83018640) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
PubChem CID83018640
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC Name5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1N1CCN(C)CC1
InChIInChI=1S/C14H18BrClN4/c1-10(16)14-17-12-9-11(15)3-4-13(12)20(14)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3
InChIKeyFNBPVXSLZUJDDE-UHFFFAOYSA-N
XLogP2.98
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole (CID 83018640) is 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole is CC(Cl)c1nc2cc(Br)ccc2n1N1CCN(C)CC1.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The InChIKey is FNBPVXSLZUJDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN4/c1-10(16)14-17-12-9-11(15)3-4-13(12)20(14)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole has a molecular weight of 357.68 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 83018640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).