3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one

C27H27N3O3 — CID 72692928

IUPAC3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1C=C(C(=O)N1CCN(C(=O)Cc2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-33-25-13-6-5-11-22(25)19-24(21-9-3-2-4-10-21)27(32)30-17-15-29(16-18-30)26(31)20-23-12-7-8-14-28-23/h2-14,19H,15-18,20H2,1H3
InChIKeyWVWLLXQYDDUQDJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.54
Rot. Bonds6

About 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one

3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 72692928) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID72692928
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1C=C(C(=O)N1CCN(C(=O)Cc2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-33-25-13-6-5-11-22(25)19-24(21-9-3-2-4-10-21)27(32)30-17-15-29(16-18-30)26(31)20-23-12-7-8-14-28-23/h2-14,19H,15-18,20H2,1H3
InChIKeyWVWLLXQYDDUQDJ-UHFFFAOYSA-N
XLogP3.54
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
CID 46538687
(E)-3-(2-methoxyphenyl)-2-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 36714365
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
CID 47084885
(E)-4-(2-methoxyphenyl)-3-pyridin-2-ylbut-3-en-2-one
CID 67850877
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
1-[4-(3-ethoxy-5-phenylthiophene-2-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521653
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448218

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one (CID 72692928) is 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one is COc1ccccc1C=C(C(=O)N1CCN(C(=O)Cc2ccccn2)CC1)c1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WVWLLXQYDDUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-25-13-6-5-11-22(25)19-24(21-9-3-2-4-10-21)27(32)30-17-15-29(16-18-30)26(31)20-23-12-7-8-14-28-23/h2-14,19H,15-18,20H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one?
3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 441.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72692928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).