1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one

C17H23N3O2 — CID 56638573

IUPAC1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one
SMILESC=C(NOCC=Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-15(17(21)20-12-10-19(2)11-13-20)18-22-14-6-9-16-7-4-3-5-8-16/h3-9,18H,1,10-14H2,2H3
InChIKeyPGHZOQKEMKWAJR-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one

1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one (PubChem CID 56638573) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one
PubChem CID56638573
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one
SMILESC=C(NOCC=Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-15(17(21)20-12-10-19(2)11-13-20)18-22-14-6-9-16-7-4-3-5-8-16/h3-9,18H,1,10-14H2,2H3
InChIKeyPGHZOQKEMKWAJR-UHFFFAOYSA-N
XLogP1.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Piperafizine A
CID 6439298
N-[2-phenyl-1-(1-piperidinylcarbonyl)vinyl]acetamide
CID 5407865
N-[(1Z)-3-(morpholin-4-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 5758818
1-N-methylalbonoursin
CID 13858913
Lansai D
CID 25017461
3-Benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione
CID 73188500
(3Z,6Z)-3-[(E)-3-phenylprop-2-enylidene]-6-propylidenepiperazine-2,5-dione
CID 44384019
(E)-N-hydroxy-3-[4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]prop-2-enamide
CID 177377698
(3E,6Z)-6-benzylidene-1-methyl-3-(2-methylpropylidene)piperazine-2,5-dione
CID 177646470
Lansai C
CID 25017460
(3Z,6E)-3,6-dibenzylidene-1-methyl-piperazine-2,5-dione
CID 92237412
(3Z,6E)-1-N-methyl-3-benzylidene-6-(2R-methyl-3-hydroxypropylidene)piperazine-2,5-dione
CID 139583352

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one (CID 56638573) is 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one is C=C(NOCC=Cc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one?
The InChIKey is PGHZOQKEMKWAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-15(17(21)20-12-10-19(2)11-13-20)18-22-14-6-9-16-7-4-3-5-8-16/h3-9,18H,1,10-14H2,2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one?
1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(3-phenylprop-2-enoxyamino)prop-2-en-1-one is sourced from PubChem (CID 56638573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).