(2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

C27H26ClN3O2 — CID 126341349

About (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile

(2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (PubChem CID 126341349) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.

Molecular Properties

• Compound Name: (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
• PubChem CID: 126341349
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile
• SMILES: C=C(/C(C#N)=C/c1ccc(OCC)c(OC)c1)N(Cc1ccc(Cl)cc1)c1ccccc1N
• InChI: InChI=1S/C27H26ClN3O2/c1-4-33-26-14-11-21(16-27(26)32-3)15-22(17-29)19(2)31(25-8-6-5-7-24(25)30)18-20-9-12-23(28)13-10-20/h5-16H,2,4,18,30H2,1,3H3/b22-15+
• InChIKey: OZSOQIQTJPBFPK-PXLXIMEGSA-N
• XLogP: 6.46
• TPSA: 71.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?

The IUPAC name of (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile (CID 126341349) is (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile.

What is the SMILES notation for (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?

The canonical SMILES for (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is C=C(/C(C#N)=C/c1ccc(OCC)c(OC)c1)N(Cc1ccc(Cl)cc1)c1ccccc1N.

What is the InChIKey of (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?

The InChIKey is OZSOQIQTJPBFPK-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-4-33-26-14-11-21(16-27(26)32-3)15-22(17-29)19(2)31(25-8-6-5-7-24(25)30)18-20-9-12-23(28)13-10-20/h5-16H,2,4,18,30H2,1,3H3/b22-15+.

What are the key properties of (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile?

(2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile has a molecular weight of 459.98 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[2-amino-N-[(4-chlorophenyl)methyl]anilino]-2-[(4-ethoxy-3-methoxyphenyl)methylidene]but-3-enenitrile is sourced from PubChem (CID 126341349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).