4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile

C28H28N4O3 — CID 72950509

IUPAC4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
SMILESCOCCOCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
InChIInChI=1S/C28H28N4O3/c1-19-13-22(5-4-10-29)14-20(2)28(19)35-27-16-26(32-24-8-6-21(17-30)7-9-24)25(31)15-23(27)18-34-12-11-33-3/h4-9,13-16,32H,11-12,18,31H2,1-3H3/b5-4+
InChIKeyNDYIJTXHIXKZRG-SNAWJCMRSA-N
MW468.56 g/mol
LogP5.99
Rot. Bonds10

About 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile

4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile (PubChem CID 72950509) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
PubChem CID72950509
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
SMILESCOCCOCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
InChIInChI=1S/C28H28N4O3/c1-19-13-22(5-4-10-29)14-20(2)28(19)35-27-16-26(32-24-8-6-21(17-30)7-9-24)25(31)15-23(27)18-34-12-11-33-3/h4-9,13-16,32H,11-12,18,31H2,1-3H3/b5-4+
InChIKeyNDYIJTXHIXKZRG-SNAWJCMRSA-N
XLogP5.99
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]benzamide
CID 70695822
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535880
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
CID 72950342
4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 123757573

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile (CID 72950509) is 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile is COCCOCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C.
What is the InChIKey of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile?
The InChIKey is NDYIJTXHIXKZRG-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-13-22(5-4-10-29)14-20(2)28(19)35-27-16-26(32-24-8-6-21(17-30)7-9-24)25(31)15-23(27)18-34-12-11-33-3/h4-9,13-16,32H,11-12,18,31H2,1-3H3/b5-4+.
What are the key properties of 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile?
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile is sourced from PubChem (CID 72950509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).