(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

C16H23N3O — CID 115342949

IUPAC(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23N3O/c1-13(2)18-9-11-19(12-10-18)16(20)8-5-14-3-6-15(17)7-4-14/h3-8,13H,9-12,17H2,1-2H3/b8-5+
InChIKeyUSJUYDOTXPAMLK-VMPITWQZSA-N
MW273.38 g/mol
LogP1.83
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 115342949) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID115342949
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23N3O/c1-13(2)18-9-11-19(12-10-18)16(20)8-5-14-3-6-15(17)7-4-14/h3-8,13H,9-12,17H2,1-2H3/b8-5+
InChIKeyUSJUYDOTXPAMLK-VMPITWQZSA-N
XLogP1.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 110184452
(E)-3-(4-aminophenyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 84552572
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
CID 115344240
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 115342949) is (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is CC(C)N1CCN(C(=O)/C=C/c2ccc(N)cc2)CC1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is USJUYDOTXPAMLK-VMPITWQZSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13(2)18-9-11-19(12-10-18)16(20)8-5-14-3-6-15(17)7-4-14/h3-8,13H,9-12,17H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 115342949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).