2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C30H43N3O2 — CID 76556802

About 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 76556802) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• PubChem CID: 76556802
• Molecular Formula: C30H43N3O2
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.34
• IUPAC Name: 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
• SMILES: [H]/N=C1\C(Cc2ccc(N)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H43N3O2/c1-8-9-20-17-33(28(32)23(20)14-19-10-12-22(31)13-11-19)18-26(34)21-15-24(29(2,3)4)27(35)25(16-21)30(5,6)7/h10-13,15-16,20,23,32,35H,8-9,14,17-18,31H2,1-7H3/b32-28+
• InChIKey: NGQAVBNJXOCEKC-VEWQFJOQSA-N
• XLogP: 6.32
• TPSA: 90.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The IUPAC name of 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 76556802) is 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

What is the SMILES notation for 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The canonical SMILES for 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is [H]/N=C1\C(Cc2ccc(N)cc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

The InChIKey is NGQAVBNJXOCEKC-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-8-9-20-17-33(28(32)23(20)14-19-10-12-22(31)13-11-19)18-26(34)21-15-24(29(2,3)4)27(35)25(16-21)30(5,6)7/h10-13,15-16,20,23,32,35H,8-9,14,17-18,31H2,1-7H3/b32-28+.

What are the key properties of 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?

2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 477.69 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 76556802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).