3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one

C21H30N4O3 — CID 45222635

IUPAC3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CC3C(=O)NCCN3C(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O3/c1-15(2)25-9-8-22-21(28)19(25)14-20(27)24-12-10-23(11-13-24)18-6-4-17(5-7-18)16(3)26/h4-7,15,19H,8-14H2,1-3H3,(H,22,28)
InChIKeyWFLSYKBIJVCEFV-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.14
Rot. Bonds5

About 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one

3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one (PubChem CID 45222635) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
PubChem CID45222635
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CC3C(=O)NCCN3C(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O3/c1-15(2)25-9-8-22-21(28)19(25)14-20(27)24-12-10-23(11-13-24)18-6-4-17(5-7-18)16(3)26/h4-7,15,19H,8-14H2,1-3H3,(H,22,28)
InChIKeyWFLSYKBIJVCEFV-UHFFFAOYSA-N
XLogP1.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
CID 26407343
(3S)-4-(3,4-dimethoxybenzoyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 41281501
(3R)-4-(4-bromobenzoyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 41384843
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
(3S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
CID 26412996
2-amino-7-[2-[(2R)-3-oxo-1-propan-2-ylpiperazin-2-yl]acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137157343
(3R)-4-(benzenesulfonyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 40933027
(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648
(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
CID 25396098
(3R)-3-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
CID 42382054
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(2-methylbenzoyl)piperazin-2-one
CID 41281506
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The IUPAC name of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one (CID 45222635) is 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one is CC(=O)c1ccc(N2CCN(C(=O)CC3C(=O)NCCN3C(C)C)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The InChIKey is WFLSYKBIJVCEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(2)25-9-8-22-21(28)19(25)14-20(27)24-12-10-23(11-13-24)18-6-4-17(5-7-18)16(3)26/h4-7,15,19H,8-14H2,1-3H3,(H,22,28).
What are the key properties of 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one has a molecular weight of 386.50 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 45222635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).