6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole

C14H18Cl2N4 — CID 83019221

IUPAC6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCN1CCN(n2c(CCCl)nc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H18Cl2N4/c1-18-6-8-19(9-7-18)20-13-10-11(16)2-3-12(13)17-14(20)4-5-15/h2-3,10H,4-9H2,1H3
InChIKeyQAAFIUALYVEEQS-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.35
Rot. Bonds3

About 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole

6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole (PubChem CID 83019221) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
PubChem CID83019221
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
SMILESCN1CCN(n2c(CCCl)nc3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H18Cl2N4/c1-18-6-8-19(9-7-18)20-13-10-11(16)2-3-12(13)17-14(20)4-5-15/h2-3,10H,4-9H2,1H3
InChIKeyQAAFIUALYVEEQS-UHFFFAOYSA-N
XLogP2.35
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(4-methylpiperazin-1-yl)benzimidazol-2-amine
CID 83018739
4-[2-(2-chloroethyl)-6-methylbenzimidazol-1-yl]morpholine
CID 83018016
6-bromo-2-(2-chloroethyl)-1-piperidin-1-ylbenzimidazole
CID 83018928
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
2-(chloromethyl)-1-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridine
CID 83018792
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 115471713
6-chloro-2-(2-chloroethyl)-1-(4-methylpentan-2-yl)benzimidazole
CID 113316284
6-chloro-2-(2-chloroethyl)-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 115471213
6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 115471520
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole (CID 83019221) is 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole is CN1CCN(n2c(CCCl)nc3ccc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
The InChIKey is QAAFIUALYVEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c1-18-6-8-19(9-7-18)20-13-10-11(16)2-3-12(13)17-14(20)4-5-15/h2-3,10H,4-9H2,1H3.
What are the key properties of 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole?
6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole has a molecular weight of 313.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 83019221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).