(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

C21H23N5O2 — CID 108817006

IUPAC(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(O)c3)cc2)CC1
InChIInChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)19-7-5-17(6-8-19)23-15-16(14-22)21(28)24-18-3-2-4-20(27)13-18/h2-8,13,15,23,27H,9-12H2,1H3,(H,24,28)/b16-15-
InChIKeyLOWRIKKXPFNYTQ-NXVVXOECSA-N
MW377.45 g/mol
LogP2.60
Rot. Bonds5

About (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide

(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (PubChem CID 108817006) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
PubChem CID108817006
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
SMILESCN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(O)c3)cc2)CC1
InChIInChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)19-7-5-17(6-8-19)23-15-16(14-22)21(28)24-18-3-2-4-20(27)13-18/h2-8,13,15,23,27H,9-12H2,1H3,(H,24,28)/b16-15-
InChIKeyLOWRIKKXPFNYTQ-NXVVXOECSA-N
XLogP2.60
TPSA91.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108860495
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
N'-(3-acetamidophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108526491
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide (CID 108817006) is (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is CN1CCN(c2ccc(N/C=C(/C#N)C(=O)Nc3cccc(O)c3)cc2)CC1.
What is the InChIKey of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
The InChIKey is LOWRIKKXPFNYTQ-NXVVXOECSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)19-7-5-17(6-8-19)23-15-16(14-22)21(28)24-18-3-2-4-20(27)13-18/h2-8,13,15,23,27H,9-12H2,1H3,(H,24,28)/b16-15-.
What are the key properties of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide?
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide has a molecular weight of 377.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide is sourced from PubChem (CID 108817006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).