1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C22H31N3O2 — CID 102603816

IUPAC1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-18(2)20-8-5-19(6-9-20)7-10-21(26)25-15-13-23(14-16-25)17-22(27)24-11-3-4-12-24/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyNEXUYRKUYYTLAM-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.59
Rot. Bonds5

About 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 102603816) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID102603816
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-18(2)20-8-5-19(6-9-20)7-10-21(26)25-15-13-23(14-16-25)17-22(27)24-11-3-4-12-24/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyNEXUYRKUYYTLAM-UHFFFAOYSA-N
XLogP2.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
(E)-1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19331834
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 102603816) is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is NEXUYRKUYYTLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18(2)20-8-5-19(6-9-20)7-10-21(26)25-15-13-23(14-16-25)17-22(27)24-11-3-4-12-24/h5-10,18H,3-4,11-17H2,1-2H3.
What are the key properties of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 102603816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).