(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide

C20H21N3O — CID 108842178

IUPAC(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C20H21N3O/c1-14-9-15(2)19(16(3)10-14)22-13-18(11-21)20(24)23-12-17-7-5-4-6-8-17/h4-10,13,22H,12H2,1-3H3,(H,23,24)/b18-13-
InChIKeyOYQFBSTUZUOSRG-AQTBWJFISA-N
MW319.41 g/mol
LogP3.75
Rot. Bonds5

About (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108842178) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108842178
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C20H21N3O/c1-14-9-15(2)19(16(3)10-14)22-13-18(11-21)20(24)23-12-17-7-5-4-6-8-17/h4-10,13,22H,12H2,1-3H3,(H,23,24)/b18-13-
InChIKeyOYQFBSTUZUOSRG-AQTBWJFISA-N
XLogP3.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.75
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)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108842178) is (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)NCc2ccccc2)c(C)c1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is OYQFBSTUZUOSRG-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-9-15(2)19(16(3)10-14)22-13-18(11-21)20(24)23-12-17-7-5-4-6-8-17/h4-10,13,22H,12H2,1-3H3,(H,23,24)/b18-13-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108842178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).