1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C23H30ClN3O2 — CID 120731023

IUPAC1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-17(2)14-18-5-7-19(8-6-18)22(27)9-10-23(28)26-13-12-25-16-21(26)20-4-3-11-24-15-20;/h3-8,11,15,17,21,25H,9-10,12-14,16H2,1-2H3;1H
InChIKeyUPMBWNKOABKVBW-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 120731023) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID120731023
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-17(2)14-18-5-7-19(8-6-18)22(27)9-10-23(28)26-13-12-25-16-21(26)20-4-3-11-24-15-20;/h3-8,11,15,17,21,25H,9-10,12-14,16H2,1-2H3;1H
InChIKeyUPMBWNKOABKVBW-UHFFFAOYSA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-methylpropyl)phenyl]-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-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120732200
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
3-(4-methylpentan-2-yloxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730863
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 120877558
3-(4-ethylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731922
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 120731023) is 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is UPMBWNKOABKVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.ClH/c1-17(2)14-18-5-7-19(8-6-18)22(27)9-10-23(28)26-13-12-25-16-21(26)20-4-3-11-24-15-20;/h3-8,11,15,17,21,25H,9-10,12-14,16H2,1-2H3;1H.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120731023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).