[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate

C23H24N2O5 — CID 108926782

IUPAC[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C23H24N2O5/c1-17(26)30-20-8-5-7-19(16-20)23(28)25-14-12-24(13-15-25)22(27)11-10-18-6-3-4-9-21(18)29-2/h3-11,16H,12-15H2,1-2H3/b11-10+
InChIKeyZNCCGURTKPTIOD-ZHACJKMWSA-N
MW408.45 g/mol
LogP2.62
Rot. Bonds5

About [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926782) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926782
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C23H24N2O5/c1-17(26)30-20-8-5-7-19(16-20)23(28)25-14-12-24(13-15-25)22(27)11-10-18-6-3-4-9-21(18)29-2/h3-11,16H,12-15H2,1-2H3/b11-10+
InChIKeyZNCCGURTKPTIOD-ZHACJKMWSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926879
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926802
[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926782) is [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate is COc1ccccc1/C=C/C(=O)N1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1.
What is the InChIKey of [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is ZNCCGURTKPTIOD-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-17(26)30-20-8-5-7-19(16-20)23(28)25-14-12-24(13-15-25)22(27)11-10-18-6-3-4-9-21(18)29-2/h3-11,16H,12-15H2,1-2H3/b11-10+.
What are the key properties of [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 408.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).