(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one

C21H22N2O4 — CID 52909331

IUPAC(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCNC(=O)[C@@H]2c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H22N2O4/c1-26-17-12-15(13-18(14-17)27-2)8-9-19(24)23-11-10-22-21(25)20(23)16-6-4-3-5-7-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,22,25)/b9-8+/t20-/m0/s1
InChIKeyCOOYEJNNSYNSDY-IBDYFIJFSA-N
MW366.42 g/mol
LogP2.42
Rot. Bonds5

About (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one

(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one (PubChem CID 52909331) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one
PubChem CID52909331
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCNC(=O)[C@@H]2c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H22N2O4/c1-26-17-12-15(13-18(14-17)27-2)8-9-19(24)23-11-10-22-21(25)20(23)16-6-4-3-5-7-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,22,25)/b9-8+/t20-/m0/s1
InChIKeyCOOYEJNNSYNSDY-IBDYFIJFSA-N
XLogP2.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxyphenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728500
4-(3,5-dimethoxybenzoyl)-3-(4-methoxyphenyl)piperazin-2-one
CID 110644929
4-(3,4-dimethoxybenzoyl)-3-phenylpiperazin-2-one
CID 110644585
3-(3-chlorophenyl)-4-(3,5-dimethoxybenzoyl)piperazin-2-one
CID 110656807
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoyl]piperazin-2-one
CID 110420424
4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 17079347
4-[2-(4-fluorophenyl)acetyl]-3-(4-methoxyphenyl)piperazin-2-one
CID 110420396
3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110613878
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995618

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one?
The IUPAC name of (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one (CID 52909331) is (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one is COc1cc(/C=C/C(=O)N2CCNC(=O)[C@@H]2c2ccccc2)cc(OC)c1.
What is the InChIKey of (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one?
The InChIKey is COOYEJNNSYNSDY-IBDYFIJFSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-17-12-15(13-18(14-17)27-2)8-9-19(24)23-11-10-22-21(25)20(23)16-6-4-3-5-7-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,22,25)/b9-8+/t20-/m0/s1.
What are the key properties of (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one?
(3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-3-phenylpiperazin-2-one is sourced from PubChem (CID 52909331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).