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

C23H30Cl2N4O — CID 120741498

IUPAC1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc3c(C)cccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-3-17-7-9-18(10-8-17)20-15-24-13-14-27(20)22(28)12-11-21-25-19-6-4-5-16(2)23(19)26-21;;/h4-10,20,24H,3,11-15H2,1-2H3,(H,25,26);2*1H
InChIKeyYUUINYOXQJIIFU-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.38
Rot. Bonds5

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

1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride (PubChem CID 120741498) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
PubChem CID120741498
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc3c(C)cccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C23H28N4O.2ClH/c1-3-17-7-9-18(10-8-17)20-15-24-13-14-27(20)22(28)12-11-21-25-19-6-4-5-16(2)23(19)26-21;;/h4-10,20,24H,3,11-15H2,1-2H3,(H,25,26);2*1H
InChIKeyYUUINYOXQJIIFU-UHFFFAOYSA-N
XLogP4.38
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120740153
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 166227033
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
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
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone;hydrochloride
CID 120741482
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 120739990
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 120740217
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120740892
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride (CID 120741498) is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride is CCc1ccc(C2CNCCN2C(=O)CCc2nc3c(C)cccc3[nH]2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride?
The InChIKey is YUUINYOXQJIIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.2ClH/c1-3-17-7-9-18(10-8-17)20-15-24-13-14-27(20)22(28)12-11-21-25-19-6-4-5-16(2)23(19)26-21;;/h4-10,20,24H,3,11-15H2,1-2H3,(H,25,26);2*1H.
What are the key properties of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride?
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride has a molecular weight of 449.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120741498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).