(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile

C17H20N4O3 — CID 108841052

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(O)cc2C)CC1
InChIInChI=1S/C17H20N4O3/c1-12-9-15(23)3-4-16(12)19-11-14(10-18)17(24)21-7-5-20(6-8-21)13(2)22/h3-4,9,11,19,23H,5-8H2,1-2H3/b14-11-
InChIKeyZILKHDBYCAQWNP-KAMYIIQDSA-N
MW328.37 g/mol
LogP1.21
Rot. Bonds3

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile (PubChem CID 108841052) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
PubChem CID108841052
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(O)cc2C)CC1
InChIInChI=1S/C17H20N4O3/c1-12-9-15(23)3-4-16(12)19-11-14(10-18)17(24)21-7-5-20(6-8-21)13(2)22/h3-4,9,11,19,23H,5-8H2,1-2H3/b14-11-
InChIKeyZILKHDBYCAQWNP-KAMYIIQDSA-N
XLogP1.21
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
CID 108841219
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromo-2-methylanilino)prop-2-enenitrile
CID 108861695
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile (CID 108841052) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile is CC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccc(O)cc2C)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile?
The InChIKey is ZILKHDBYCAQWNP-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-9-15(23)3-4-16(12)19-11-14(10-18)17(24)21-7-5-20(6-8-21)13(2)22/h3-4,9,11,19,23H,5-8H2,1-2H3/b14-11-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile has a molecular weight of 328.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 108841052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).