[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate

C27H26N4O3 — CID 72950510

IUPAC[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C27H26N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h6-9,11-14,31H,4-5,16,30H2,1-3H3
InChIKeyXASPZQGKHBHDNY-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.81
Rot. Bonds8

About [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate

[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate (PubChem CID 72950510) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate
PubChem CID72950510
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C
InChIInChI=1S/C27H26N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h6-9,11-14,31H,4-5,16,30H2,1-3H3
InChIKeyXASPZQGKHBHDNY-UHFFFAOYSA-N
XLogP5.81
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]phenyl]methyl acetate?
The IUPAC name of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate (CID 72950510) is [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate.
What is the SMILES notation for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate?
The canonical SMILES for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate is CC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C.
What is the InChIKey of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate?
The InChIKey is XASPZQGKHBHDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-11-21(5-4-10-28)12-18(2)27(17)34-26-14-25(24(30)13-22(26)16-33-19(3)32)31-23-8-6-20(15-29)7-9-23/h6-9,11-14,31H,4-5,16,30H2,1-3H3.
What are the key properties of [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate?
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate has a molecular weight of 454.53 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl acetate is sourced from PubChem (CID 72950510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).