3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

C22H28Cl2N4O — CID 120740153

IUPAC3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc3ccccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-2-16-7-9-17(10-8-16)20-15-23-13-14-26(20)22(27)12-11-21-24-18-5-3-4-6-19(18)25-21;;/h3-10,20,23H,2,11-15H2,1H3,(H,24,25);2*1H
InChIKeyIQLGXSKCRJNNIE-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.07
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride

3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120740153) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID120740153
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc3ccccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-2-16-7-9-17(10-8-16)20-15-23-13-14-26(20)22(27)12-11-21-24-18-5-3-4-6-19(18)25-21;;/h3-10,20,23H,2,11-15H2,1H3,(H,24,25);2*1H
InChIKeyIQLGXSKCRJNNIE-UHFFFAOYSA-N
XLogP4.07
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
CID 120741498
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone;hydrochloride
CID 120741482
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740014
3-(3,4-dimethoxyphenyl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one
CID 120741469
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
N-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 120740529
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120741698
1-[2-(4-ethylphenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 120741414
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 120740176

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 120740153) is 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is CCc1ccc(C2CNCCN2C(=O)CCc2nc3ccccc3[nH]2)cc1.Cl.Cl.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is IQLGXSKCRJNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.2ClH/c1-2-16-7-9-17(10-8-16)20-15-23-13-14-26(20)22(27)12-11-21-24-18-5-3-4-6-19(18)25-21;;/h3-10,20,23H,2,11-15H2,1H3,(H,24,25);2*1H.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride?
3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120740153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).