(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C25H25N3O2 — CID 9226660

IUPAC(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H25N3O2/c29-25(28-17-15-27(16-18-28)20-22-11-13-26-14-12-22)10-9-21-5-4-8-24(19-21)30-23-6-2-1-3-7-23/h1-14,19H,15-18,20H2/b10-9+
InChIKeyLPWFLJHPIHAYEO-MDZDMXLPSA-N
MW399.49 g/mol
LogP4.23
Rot. Bonds6

About (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9226660) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9226660
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H25N3O2/c29-25(28-17-15-27(16-18-28)20-22-11-13-26-14-12-22)10-9-21-5-4-8-24(19-21)30-23-6-2-1-3-7-23/h1-14,19H,15-18,20H2/b10-9+
InChIKeyLPWFLJHPIHAYEO-MDZDMXLPSA-N
XLogP4.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 9226660) is (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LPWFLJHPIHAYEO-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H25N3O2/c29-25(28-17-15-27(16-18-28)20-22-11-13-26-14-12-22)10-9-21-5-4-8-24(19-21)30-23-6-2-1-3-7-23/h1-14,19H,15-18,20H2/b10-9+.
What are the key properties of (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9226660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).