5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid

C25H22N4O3 — CID 123724384

IUPAC5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
SMILES[C-]#[N+]c1ccc(Nc2cc(Oc3c(C)cc(CCC#N)cc3C)c(C(=O)O)cc2N)cc1
InChIInChI=1S/C25H22N4O3/c1-15-11-17(5-4-10-26)12-16(2)24(15)32-23-14-22(21(27)13-20(23)25(30)31)29-19-8-6-18(28-3)7-9-19/h6-9,11-14,29H,4-5,27H2,1-2H3,(H,30,31)
InChIKeyLEVYBTDQJVBBKW-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.13
Rot. Bonds7

About 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid

5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid (PubChem CID 123724384) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
PubChem CID123724384
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid
SMILES[C-]#[N+]c1ccc(Nc2cc(Oc3c(C)cc(CCC#N)cc3C)c(C(=O)O)cc2N)cc1
InChIInChI=1S/C25H22N4O3/c1-15-11-17(5-4-10-26)12-16(2)24(15)32-23-14-22(21(27)13-20(23)25(30)31)29-19-8-6-18(28-3)7-9-19/h6-9,11-14,29H,4-5,27H2,1-2H3,(H,30,31)
InChIKeyLEVYBTDQJVBBKW-UHFFFAOYSA-N
XLogP6.13
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzoic acid
CID 70695821
5-amino-4-(4-cyanoanilino)-2-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]benzamide
CID 70695822
4-[2-amino-5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(2-methoxyethoxymethyl)anilino]benzonitrile
CID 72950509
2-amino-5-(2,4,6-trimethylanilino)benzoic acid
CID 60988908
methyl 3-[4-[[5-amino-6-(4-isocyanoanilino)-2-pyridinyl]oxy]-3,5-difluorophenyl]propanoate
CID 123478389
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
ethyl 3-(2-amino-4-isocyanoanilino)benzoate
CID 59419818
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid?
The IUPAC name of 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid (CID 123724384) is 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid.
What is the SMILES notation for 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid?
The canonical SMILES for 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid is [C-]#[N+]c1ccc(Nc2cc(Oc3c(C)cc(CCC#N)cc3C)c(C(=O)O)cc2N)cc1.
What is the InChIKey of 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid?
The InChIKey is LEVYBTDQJVBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15-11-17(5-4-10-26)12-16(2)24(15)32-23-14-22(21(27)13-20(23)25(30)31)29-19-8-6-18(28-3)7-9-19/h6-9,11-14,29H,4-5,27H2,1-2H3,(H,30,31).
What are the key properties of 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid?
5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-(4-isocyanoanilino)benzoic acid is sourced from PubChem (CID 123724384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).