5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide

C25H21N5O2 — CID 70695822

IUPAC5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
InChIInChI=1S/C25H21N5O2/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(29)31)30-19-7-5-17(14-27)6-8-19/h3-8,10-13,30H,28H2,1-2H3,(H2,29,31)/b4-3+
InChIKeyOGVXBOUFKSTFLN-ONEGZZNKSA-N
MW423.48 g/mol
LogP4.93
Rot. Bonds6

About 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide

5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide (PubChem CID 70695822) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide.

Molecular Properties

Compound Name5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
PubChem CID70695822
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
InChIInChI=1S/C25H21N5O2/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(29)31)30-19-7-5-17(14-27)6-8-19/h3-8,10-13,30H,28H2,1-2H3,(H2,29,31)/b4-3+
InChIKeyOGVXBOUFKSTFLN-ONEGZZNKSA-N
XLogP4.93
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
CID 72950509
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
CID 123724384
4-(2-amino-4-cyanophenoxy)-3,5-dimethylbenzamide
CID 65455621
4-[[5-amino-2-(4-formyl-2,6-dimethylphenoxy)pyrimidin-4-yl]amino]benzonitrile
CID 73330609

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide?
The IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide (CID 70695822) is 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide.
What is the SMILES notation for 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide?
The canonical SMILES for 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O.
What is the InChIKey of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide?
The InChIKey is OGVXBOUFKSTFLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-15-10-18(4-3-9-26)11-16(2)24(15)32-23-13-22(21(28)12-20(23)25(29)31)30-19-7-5-17(14-27)6-8-19/h3-8,10-13,30H,28H2,1-2H3,(H2,29,31)/b4-3+.
What are the key properties of 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide?
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide has a molecular weight of 423.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide is sourced from PubChem (CID 70695822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).