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

C25H23N5O2 — CID 66561429

IUPAC5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
InChIInChI=1S/C25H23N5O2/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/h5-8,10-13,30H,3-4,28H2,1-2H3,(H2,29,31)
InChIKeyZGHIQWMLQGQZBV-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.85
Rot. Bonds7

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

5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide (PubChem CID 66561429) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide.

Molecular Properties

Compound Name5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide
PubChem CID66561429
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
InChIInChI=1S/C25H23N5O2/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/h5-8,10-13,30H,3-4,28H2,1-2H3,(H2,29,31)
InChIKeyZGHIQWMLQGQZBV-UHFFFAOYSA-N
XLogP4.85
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide?
The IUPAC name of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide (CID 66561429) is 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide.
What is the SMILES notation for 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide?
The canonical SMILES for 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide is Cc1cc(CCC#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-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide?
The InChIKey is ZGHIQWMLQGQZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/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/h5-8,10-13,30H,3-4,28H2,1-2H3,(H2,29,31).
What are the key properties of 5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide?
5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.85, 7 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-(2-cyanoethyl)-2,6-dimethylphenoxy]benzamide is sourced from PubChem (CID 66561429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).