1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C22H28ClN3O3 — CID 120732200

IUPAC1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-2-14-28-19-7-5-17(6-8-19)21(26)9-10-22(27)25-13-12-24-16-20(25)18-4-3-11-23-15-18;/h3-8,11,15,20,24H,2,9-10,12-14,16H2,1H3;1H
InChIKeyIJVADFIQVYJICO-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.43
Rot. Bonds8

About 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 120732200) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID120732200
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-2-14-28-19-7-5-17(6-8-19)21(26)9-10-22(27)25-13-12-24-16-20(25)18-4-3-11-23-15-18;/h3-8,11,15,20,24H,2,9-10,12-14,16H2,1H3;1H
InChIKeyIJVADFIQVYJICO-UHFFFAOYSA-N
XLogP3.43
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
CID 120732195
1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120731023
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione;hydrochloride
CID 120880653
[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453
[4-[2-(diethylamino)ethoxy]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730306
2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
3-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propoxy]benzamide;hydrochloride
CID 120731940
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729058

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 120732200) is 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CCCOc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is IJVADFIQVYJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-2-14-28-19-7-5-17(6-8-19)21(26)9-10-22(27)25-13-12-24-16-20(25)18-4-3-11-23-15-18;/h3-8,11,15,20,24H,2,9-10,12-14,16H2,1H3;1H.
What are the key properties of 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120732200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).