(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide

C18H22N4O3 — CID 108856387

IUPAC(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(CCO)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-14(24)15-2-4-17(5-3-15)20-18(25)16(12-19)13-22-8-6-21(7-9-22)10-11-23/h2-5,13,23H,6-11H2,1H3,(H,20,25)/b16-13-
InChIKeyWONYXYCYHUYZIB-SSZFMOIBSA-N
MW342.40 g/mol
LogP0.85
Rot. Bonds6

About (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide

(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108856387) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
PubChem CID108856387
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(CCO)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-14(24)15-2-4-17(5-3-15)20-18(25)16(12-19)13-22-8-6-21(7-9-22)10-11-23/h2-5,13,23H,6-11H2,1H3,(H,20,25)/b16-13-
InChIKeyWONYXYCYHUYZIB-SSZFMOIBSA-N
XLogP0.85
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
ethyl 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108823948
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide (CID 108856387) is (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide is CC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCN(CCO)CC2)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is WONYXYCYHUYZIB-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-14(24)15-2-4-17(5-3-15)20-18(25)16(12-19)13-22-8-6-21(7-9-22)10-11-23/h2-5,13,23H,6-11H2,1H3,(H,20,25)/b16-13-.
What are the key properties of (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108856387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).