3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal

C36H38N2O4 — CID 174372825

About 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal

3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal (PubChem CID 174372825) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal.

Molecular Properties

• Compound Name: 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal
• PubChem CID: 174372825
• Molecular Formula: C36H38N2O4
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.28
• IUPAC Name: 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal
• SMILES: CCc1cc2c(cc1CC)CC(N(Cc1ccccc1)CC(C=O)c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)C2
• InChI: InChI=1S/C36H38N2O4/c1-3-28-17-31-19-34(20-32(31)18-29(28)4-2)37(22-26-11-7-5-8-12-26)23-33(24-39)30-15-16-36(35(21-30)38(40)41)42-25-27-13-9-6-10-14-27/h5-18,21,24,33-34H,3-4,19-20,22-23,25H2,1-2H3
• InChIKey: WOXVJHPHUGKZJR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal?

The IUPAC name of 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal (CID 174372825) is 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal.

What is the SMILES notation for 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal?

The canonical SMILES for 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal is CCc1cc2c(cc1CC)CC(N(Cc1ccccc1)CC(C=O)c1ccc(OCc3ccccc3)c([N+](=O)[O-])c1)C2.

What is the InChIKey of 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal?

The InChIKey is WOXVJHPHUGKZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-3-28-17-31-19-34(20-32(31)18-29(28)4-2)37(22-26-11-7-5-8-12-26)23-33(24-39)30-15-16-36(35(21-30)38(40)41)42-25-27-13-9-6-10-14-27/h5-18,21,24,33-34H,3-4,19-20,22-23,25H2,1-2H3.

What are the key properties of 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal?

3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal has a molecular weight of 562.71 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal is sourced from PubChem (CID 174372825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).