3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one

C21H22N2O3 — CID 72685653

IUPAC3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O3/c1-16-21(25)22-12-13-23(16)20(24)11-10-17-8-5-9-19(14-17)26-15-18-6-3-2-4-7-18/h2-11,14,16H,12-13,15H2,1H3,(H,22,25)
InChIKeyJUVXBWARENGNKZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.63
Rot. Bonds5

About 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one

3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one (PubChem CID 72685653) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
PubChem CID72685653
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)C=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O3/c1-16-21(25)22-12-13-23(16)20(24)11-10-17-8-5-9-19(14-17)26-15-18-6-3-2-4-7-18/h2-11,14,16H,12-13,15H2,1H3,(H,22,25)
InChIKeyJUVXBWARENGNKZ-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one (CID 72685653) is 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one is CC1C(=O)NCCN1C(=O)C=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one?
The InChIKey is JUVXBWARENGNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-16-21(25)22-12-13-23(16)20(24)11-10-17-8-5-9-19(14-17)26-15-18-6-3-2-4-7-18/h2-11,14,16H,12-13,15H2,1H3,(H,22,25).
What are the key properties of 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one?
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 72685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).