1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride

C19H25ClN4O2 — CID 120878639

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
SMILESCc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl
InChIInChI=1S/C19H24N4O2.ClH/c1-14-3-5-15(6-4-14)17(24)7-8-18(25)23-12-9-20-13-16(23)19-21-10-11-22(19)2;/h3-6,10-11,16,20H,7-9,12-13H2,1-2H3;1H
InChIKeyKBKCZVQCGQZREB-UHFFFAOYSA-N
MW376.89 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120878639) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
PubChem CID120878639
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
SMILESCc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl
InChIInChI=1S/C19H24N4O2.ClH/c1-14-3-5-15(6-4-14)17(24)7-8-18(25)23-12-9-20-13-16(23)19-21-10-11-22(19)2;/h3-6,10-11,16,20H,7-9,12-13H2,1-2H3;1H
InChIKeyKBKCZVQCGQZREB-UHFFFAOYSA-N
XLogP2.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 120877364
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride
CID 120880653
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 120877558
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 120880696
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 120880193
2-(2,5-dimethylphenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879961
3-(2,3-dimethylphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880399
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447
3-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878055
N-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 120879262
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride (CID 120878639) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride is Cc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is KBKCZVQCGQZREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.ClH/c1-14-3-5-15(6-4-14)17(24)7-8-18(25)23-12-9-20-13-16(23)19-21-10-11-22(19)2;/h3-6,10-11,16,20H,7-9,12-13H2,1-2H3;1H.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120878639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).