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

C21H29ClN4O3 — CID 120880653

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-3-14-28-17-6-4-16(5-7-17)19(26)8-9-20(27)25-13-10-22-15-18(25)21-23-11-12-24(21)2;/h4-7,11-12,18,22H,3,8-10,13-15H2,1-2H3;1H
InChIKeyJUVHDZWTAXXOML-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.77
Rot. Bonds8

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

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120880653) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID120880653
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-3-14-28-17-6-4-16(5-7-17)19(26)8-9-20(27)25-13-10-22-15-18(25)21-23-11-12-24(21)2;/h4-7,11-12,18,22H,3,8-10,13-15H2,1-2H3;1H
InChIKeyJUVHDZWTAXXOML-UHFFFAOYSA-N
XLogP2.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylphenyl)butane-1,4-dione;hydrochloride
CID 120878639
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 120877558
1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120732200
3-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878055
2-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878647
2-(1-methylimidazol-2-yl)-1-[2-(4-propoxyphenoxy)ethyl]piperazine
CID 120870925
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 120880193
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 120878807
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120878645
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 120877871
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride (CID 120880653) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride is CCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2nccn2C)cc1.Cl.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is JUVHDZWTAXXOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.ClH/c1-3-14-28-17-6-4-16(5-7-17)19(26)8-9-20(27)25-13-10-22-15-18(25)21-23-11-12-24(21)2;/h4-7,11-12,18,22H,3,8-10,13-15H2,1-2H3;1H.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120880653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).