3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide

C23H21N5 — CID 19781376

IUPAC3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
SMILESCCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)c(C)c1
InChIInChI=1S/C23H21N5/c1-4-28(5-2)20-11-12-21(17(3)13-20)27-22(16-26)23(19(14-24)15-25)18-9-7-6-8-10-18/h6-13H,4-5H2,1-3H3/b27-22+
InChIKeyDAAVUJRXBWSIBO-HPNDGRJYSA-N
MW367.46 g/mol
LogP4.94
Rot. Bonds6

About 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide

3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide (PubChem CID 19781376) has the molecular formula C23H21N5 and a molecular weight of 367.46 g/mol. Its IUPAC name is 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide.

Molecular Properties

Compound Name3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
PubChem CID19781376
Molecular FormulaC23H21N5
Molecular Weight367.46 g/mol
Exact Mass367.18
IUPAC Name3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
SMILESCCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)c(C)c1
InChIInChI=1S/C23H21N5/c1-4-28(5-2)20-11-12-21(17(3)13-20)27-22(16-26)23(19(14-24)15-25)18-9-7-6-8-10-18/h6-13H,4-5H2,1-3H3/b27-22+
InChIKeyDAAVUJRXBWSIBO-HPNDGRJYSA-N
XLogP4.94
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
CID 22914030
N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
CID 158431492
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide
CID 22095509
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 101379213
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
CID 87876579
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
1-[2-benzoyl-5-(diethylamino)phenyl]ethanone
CID 151104618
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
CID 132937104
buta-1,3-diene;N,N-diethyl-3-methyl-4-[(Z)-prop-1-enyl]aniline
CID 155705116

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide?
The IUPAC name of 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide (CID 19781376) is 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide.
What is the SMILES notation for 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide?
The canonical SMILES for 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide is CCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccccc2)c(C)c1.
What is the InChIKey of 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide?
The InChIKey is DAAVUJRXBWSIBO-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H21N5/c1-4-28(5-2)20-11-12-21(17(3)13-20)27-22(16-26)23(19(14-24)15-25)18-9-7-6-8-10-18/h6-13H,4-5H2,1-3H3/b27-22+.
What are the key properties of 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide?
3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide has a molecular weight of 367.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide is sourced from PubChem (CID 19781376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).