2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole

C13H17ClN4 — CID 63392230

IUPAC2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
SMILESClCCN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C13H17ClN4/c14-5-6-17-7-9-18(10-8-17)13-15-11-3-1-2-4-12(11)16-13/h1-4H,5-10H2,(H,15,16)
InChIKeyMIWVZFQPVJFEPJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP1.92
Rot. Bonds3

About 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole

2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole (PubChem CID 63392230) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
PubChem CID63392230
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole
SMILESClCCN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C13H17ClN4/c14-5-6-17-7-9-18(10-8-17)13-15-11-3-1-2-4-12(11)16-13/h1-4H,5-10H2,(H,15,16)
InChIKeyMIWVZFQPVJFEPJ-UHFFFAOYSA-N
XLogP1.92
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(4-ethylpiperazin-1-yl)-1H-benzimidazole);hydrate;tetrahydrochloride
CID 67157381
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
2-[4-(cyclopentylmethoxy)piperidin-1-yl]-1H-benzimidazole
CID 133410848
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
6-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 166189625
2-[4-(trifluoromethyl)piperidin-1-yl]-1H-benzimidazole
CID 155941941
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263
2-[4-(2,5-difluorophenyl)piperazin-1-yl]-1H-benzimidazole
CID 133410828
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892533

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole (CID 63392230) is 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole is ClCCN1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole?
The InChIKey is MIWVZFQPVJFEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c14-5-6-17-7-9-18(10-8-17)13-15-11-3-1-2-4-12(11)16-13/h1-4H,5-10H2,(H,15,16).
What are the key properties of 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole?
2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole has a molecular weight of 264.76 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethyl)piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 63392230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).