2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile

C24H25N3O2 — CID 78768429

IUPAC2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-14-20-29-23-11-8-22(9-12-23)10-13-24(28)27-18-16-26(17-19-27)15-4-7-21-5-2-1-3-6-21/h1-13H,15-20H2
InChIKeyVXZAKUKRUJIXFJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile

2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile (PubChem CID 78768429) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
PubChem CID78768429
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N3O2/c25-14-20-29-23-11-8-22(9-12-23)10-13-24(28)27-18-16-26(17-19-27)15-4-7-21-5-2-1-3-6-21/h1-13H,15-20H2
InChIKeyVXZAKUKRUJIXFJ-UHFFFAOYSA-N
XLogP3.46
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.46
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

4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
CID 2435532
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
N-cyclopropyl-4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]benzamide
CID 76860309
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 170899876
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile (CID 78768429) is 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(C=CC(=O)N2CCN(CC=Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is VXZAKUKRUJIXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c25-14-20-29-23-11-8-22(9-12-23)10-13-24(28)27-18-16-26(17-19-27)15-4-7-21-5-2-1-3-6-21/h1-13H,15-20H2.
What are the key properties of 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile?
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 78768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).