1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one

C23H31N3O2 — CID 109033692

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18(2)19-4-6-20(7-5-19)24-13-12-23(27)26-16-14-25(15-17-26)21-8-10-22(28-3)11-9-21/h4-11,18,24H,12-17H2,1-3H3
InChIKeyMSOFTUZOUDVBRK-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.97
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one (PubChem CID 109033692) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
PubChem CID109033692
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCNc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18(2)19-4-6-20(7-5-19)24-13-12-23(27)26-16-14-25(15-17-26)21-8-10-22(28-3)11-9-21/h4-11,18,24H,12-17H2,1-3H3
InChIKeyMSOFTUZOUDVBRK-UHFFFAOYSA-N
XLogP3.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propan-1-one
CID 109017319
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033715
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109029490
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8592107
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
3-[2-(4-fluorophenyl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109025121
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one (CID 109033692) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one is COc1ccc(N2CCN(C(=O)CCNc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one?
The InChIKey is MSOFTUZOUDVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-18(2)19-4-6-20(7-5-19)24-13-12-23(27)26-16-14-25(15-17-26)21-8-10-22(28-3)11-9-21/h4-11,18,24H,12-17H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one is sourced from PubChem (CID 109033692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).