(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide

C22H25N3O — CID 108850971

IUPAC(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCc1ccccc1C
InChIInChI=1S/C22H25N3O/c1-4-18-11-7-9-17(3)21(18)25-22(26)20(14-23)15-24-13-12-19-10-6-5-8-16(19)2/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,26)/b20-15-
InChIKeyNCKXAADFPHMEFI-HKWRFOASSA-N
MW347.46 g/mol
LogP4.04
Rot. Bonds7

About (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide (PubChem CID 108850971) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
PubChem CID108850971
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCc1ccccc1C
InChIInChI=1S/C22H25N3O/c1-4-18-11-7-9-17(3)21(18)25-22(26)20(14-23)15-24-13-12-19-10-6-5-8-16(19)2/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,26)/b20-15-
InChIKeyNCKXAADFPHMEFI-HKWRFOASSA-N
XLogP4.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(2-methoxyethylamino)prop-2-enamide
CID 108850681
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849482
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
ethyl 2-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108827198
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-N-benzhydryl-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108840582
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide (CID 108850971) is (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\NCCc1ccccc1C.
What is the InChIKey of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide?
The InChIKey is NCKXAADFPHMEFI-HKWRFOASSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-18-11-7-9-17(3)21(18)25-22(26)20(14-23)15-24-13-12-19-10-6-5-8-16(19)2/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,26)/b20-15-.
What are the key properties of (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108850971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).