(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide

C23H27N3O — CID 108849155

IUPAC(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O/c1-5-17-8-7-9-18(6-2)22(17)26-23(27)20(14-24)15-25-21-12-10-19(11-13-21)16(3)4/h7-13,15-16,25H,5-6H2,1-4H3,(H,26,27)/b20-15-
InChIKeyHBCULCHQECOECX-HKWRFOASSA-N
MW361.49 g/mol
LogP5.39
Rot. Bonds7

About (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide

(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide (PubChem CID 108849155) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
PubChem CID108849155
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N3O/c1-5-17-8-7-9-18(6-2)22(17)26-23(27)20(14-24)15-25-21-12-10-19(11-13-21)16(3)4/h7-13,15-16,25H,5-6H2,1-4H3,(H,26,27)/b20-15-
InChIKeyHBCULCHQECOECX-HKWRFOASSA-N
XLogP5.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849220
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide (CID 108849155) is (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The InChIKey is HBCULCHQECOECX-HKWRFOASSA-N. The full InChI is InChI=1S/C23H27N3O/c1-5-17-8-7-9-18(6-2)22(17)26-23(27)20(14-24)15-25-21-12-10-19(11-13-21)16(3)4/h7-13,15-16,25H,5-6H2,1-4H3,(H,26,27)/b20-15-.
What are the key properties of (Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 5.39, 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-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108849155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).