1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile

C30H47N5O3S — CID 144922880

About 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile

1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile (PubChem CID 144922880) has the molecular formula C30H47N5O3S and a molecular weight of 557.81 g/mol. Its IUPAC name is 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile
• PubChem CID: 144922880
• Molecular Formula: C30H47N5O3S
• Molecular Weight: 557.81 g/mol
• Exact Mass: 557.34
• IUPAC Name: 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile
• SMILES: CCCCCCCCC(O)COCCOCCN(CC)c1ccc(N)c(C)c1.Cc1c(C#N)sc(N)c1C#N
• InChI: InChI=1S/C23H42N2O3.C7H5N3S/c1-4-6-7-8-9-10-11-22(26)19-28-17-16-27-15-14-25(5-2)21-12-13-23(24)20(3)18-21;1-4-5(2-8)7(10)11-6(4)3-9/h12-13,18,22,26H,4-11,14-17,19,24H2,1-3H3;10H2,1H3
• InChIKey: HBVGPJWGWCGPNH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 141.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile?

The IUPAC name of 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile (CID 144922880) is 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile.

What is the SMILES notation for 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile?

The canonical SMILES for 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile is CCCCCCCCC(O)COCCOCCN(CC)c1ccc(N)c(C)c1.Cc1c(C#N)sc(N)c1C#N.

What is the InChIKey of 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile?

The InChIKey is HBVGPJWGWCGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O3.C7H5N3S/c1-4-6-7-8-9-10-11-22(26)19-28-17-16-27-15-14-25(5-2)21-12-13-23(24)20(3)18-21;1-4-5(2-8)7(10)11-6(4)3-9/h12-13,18,22,26H,4-11,14-17,19,24H2,1-3H3;10H2,1H3.

What are the key properties of 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile?

1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile has a molecular weight of 557.81 g/mol, XLogP of 5.93, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile is sourced from PubChem (CID 144922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).