2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline

C55H54N8O6S — CID 159925582

About 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline

2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline (PubChem CID 159925582) has the molecular formula C55H54N8O6S and a molecular weight of 955.15 g/mol. Its IUPAC name is 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline.

Molecular Properties

• Compound Name: 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline
• PubChem CID: 159925582
• Molecular Formula: C55H54N8O6S
• Molecular Weight: 955.15 g/mol
• Exact Mass: 954.39
• IUPAC Name: 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline
• SMILES: CCN(CCO)c1ccc(N)cc1.Nc1ccc([N+](=O)[O-])cc1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OCc3ccccc3)s2)C(C)(c2ccccc2)O/C1=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C39H32N4O3S.C10H16N2O.C6H6N2O2/c1-39(30-13-9-6-10-14-30)34(37(42-3)38(46-39)35(26-40)41-2)22-21-33-20-19-32(47-33)18-16-29-15-17-31(43(4)23-24-44)25-36(29)45-27-28-11-7-5-8-12-28;1-2-12(7-8-13)10-5-3-9(11)4-6-10;7-5-1-3-6(4-2-5)8(9)10/h5-22,25,44H,23-24,27H2,1,4H3;3-6,13H,2,7-8,11H2,1H3;1-4H,7H2/b18-16+,22-21+,38-35+
• InChIKey: NYYVSLBKZQVZSK-XCAAGOLQSA-N
• XLogP: 10.98
• TPSA: 193.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.15
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline?

The IUPAC name of 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline (CID 159925582) is 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline.

What is the SMILES notation for 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline?

The canonical SMILES for 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline is CCN(CCO)c1ccc(N)cc1.Nc1ccc([N+](=O)[O-])cc1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OCc3ccccc3)s2)C(C)(c2ccccc2)O/C1=C(\C#N)[N+]#[C-].

What is the InChIKey of 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline?

The InChIKey is NYYVSLBKZQVZSK-XCAAGOLQSA-N. The full InChI is InChI=1S/C39H32N4O3S.C10H16N2O.C6H6N2O2/c1-39(30-13-9-6-10-14-30)34(37(42-3)38(46-39)35(26-40)41-2)22-21-33-20-19-32(47-33)18-16-29-15-17-31(43(4)23-24-44)25-36(29)45-27-28-11-7-5-8-12-28;1-2-12(7-8-13)10-5-3-9(11)4-6-10;7-5-1-3-6(4-2-5)8(9)10/h5-22,25,44H,23-24,27H2,1,4H3;3-6,13H,2,7-8,11H2,1H3;1-4H,7H2/b18-16+,22-21+,38-35+;;.

What are the key properties of 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline?

2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline has a molecular weight of 955.15 g/mol, XLogP of 10.98, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline is sourced from PubChem (CID 159925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).