(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C22H24N4O — CID 166404392

IUPAC(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H24N4O/c1-17-3-7-20(8-4-17)24-22(27)19(16-23)15-18-5-9-21(10-6-18)26-13-11-25(2)12-14-26/h3-10,15H,11-14H2,1-2H3,(H,24,27)/b19-15+
InChIKeyORHXLBXLKJZFDI-XDJHFCHBSA-N
MW360.46 g/mol
LogP3.29
Rot. Bonds4

About (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 166404392) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID166404392
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H24N4O/c1-17-3-7-20(8-4-17)24-22(27)19(16-23)15-18-5-9-21(10-6-18)26-13-11-25(2)12-14-26/h3-10,15H,11-14H2,1-2H3,(H,24,27)/b19-15+
InChIKeyORHXLBXLKJZFDI-XDJHFCHBSA-N
XLogP3.29
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51109586
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 166404392) is (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ORHXLBXLKJZFDI-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H24N4O/c1-17-3-7-20(8-4-17)24-22(27)19(16-23)15-18-5-9-21(10-6-18)26-13-11-25(2)12-14-26/h3-10,15H,11-14H2,1-2H3,(H,24,27)/b19-15+.
What are the key properties of (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166404392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).