(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one

C16H21N3O2 — CID 137090494

IUPAC(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one
SMILES[H]/N=C(C(\C(C)=O)=C(/C)O)/N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)15(13(2)21)16(17)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7,17,20H,8-11H2,1-2H3/b15-12+,17-16+
InChIKeyGTSCZFTUNNCFQK-PYWSDYSGSA-N
MW287.36 g/mol
LogP2.21
Rot. Bonds3

About (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one

(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one (PubChem CID 137090494) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one
PubChem CID137090494
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one
SMILES[H]/N=C(C(\C(C)=O)=C(/C)O)/N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H21N3O2/c1-12(20)15(13(2)21)16(17)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7,17,20H,8-11H2,1-2H3/b15-12+,17-16+
InChIKeyGTSCZFTUNNCFQK-PYWSDYSGSA-N
XLogP2.21
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroxy-3-(pyrrolidine-1-carboximidoyl)pent-3-en-2-one
CID 135441955
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
cyclopentyl-(4-phenylpiperazin-1-yl)methanimine
CID 63178479
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363
N-methyl-N,4-diphenylpiperazine-1-carboxamide
CID 890140
[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248828
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one (CID 137090494) is (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one is [H]/N=C(C(\C(C)=O)=C(/C)O)/N1CCN(c2ccccc2)CC1.
What is the InChIKey of (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one?
The InChIKey is GTSCZFTUNNCFQK-PYWSDYSGSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(20)15(13(2)21)16(17)19-10-8-18(9-11-19)14-6-4-3-5-7-14/h3-7,17,20H,8-11H2,1-2H3/b15-12+,17-16+.
What are the key properties of (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one?
(Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-(4-phenylpiperazine-1-carboximidoyl)pent-3-en-2-one is sourced from PubChem (CID 137090494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).