(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one

C21H20N2O3 — CID 146607210

IUPAC(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-9-18-21(26)23(20(25)17-12-7-4-8-13-17)15-14-22(18)19(24)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2/t18-/m0/s1
InChIKeyWKANIVTXZLPUMA-SFHVURJKSA-N
MW348.40 g/mol
LogP2.76
Rot. Bonds4

About (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one

(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one (PubChem CID 146607210) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
PubChem CID146607210
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-9-18-21(26)23(20(25)17-12-7-4-8-13-17)15-14-22(18)19(24)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2/t18-/m0/s1
InChIKeyWKANIVTXZLPUMA-SFHVURJKSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 175730972
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
4-benzoyl-2-chloromorpholin-3-one
CID 19043816
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
1-O-tert-butyl 6-O-prop-2-enyl 4-benzoyl-5-oxo-1,4-diazepane-1,6-dicarboxylate
CID 154944611
2-[1-benzoyl-4-(cyclobutylmethyl)-3-oxopiperazin-2-yl]acetic acid
CID 110284320
(3-methylidene-4-prop-2-enylpyrrolidin-1-yl)-phenylmethanone
CID 11128038
(3R)-1-benzoyl-3-fluoro-3-prop-2-enylpiperidin-2-one
CID 53495123
(4S,5S)-1,3-dibenzoyl-4,5-bis(ethenyl)imidazolidin-2-one
CID 134942845
1-benzoyl-2-phenylpyrrolidin-3-one
CID 571274
2-[3-oxo-4-pent-4-enyl-1-(pyridine-3-carbonyl)piperazin-2-yl]acetic acid
CID 110284340
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128

Frequently Asked Questions

What is the IUPAC name of (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one?
The IUPAC name of (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one (CID 146607210) is (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one.
What is the SMILES notation for (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one?
The canonical SMILES for (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one is C=CC[C@H]1C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one?
The InChIKey is WKANIVTXZLPUMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-9-18-21(26)23(20(25)17-12-7-4-8-13-17)15-14-22(18)19(24)16-10-5-3-6-11-16/h2-8,10-13,18H,1,9,14-15H2/t18-/m0/s1.
What are the key properties of (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one?
(3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one has a molecular weight of 348.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,4-dibenzoyl-3-prop-2-enylpiperazin-2-one is sourced from PubChem (CID 146607210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).