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

C31H44N2O3 — CID 76556804

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone (PubChem CID 76556804) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
• PubChem CID: 76556804
• Molecular Formula: C31H44N2O3
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.34
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
• SMILES: [H]/N=C1\C(Cc2ccccc2OC)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H44N2O3/c1-9-12-21-18-33(29(32)23(21)15-20-13-10-11-14-27(20)36-8)19-26(34)22-16-24(30(2,3)4)28(35)25(17-22)31(5,6)7/h10-11,13-14,16-17,21,23,32,35H,9,12,15,18-19H2,1-8H3/b32-29+
• InChIKey: XBBPLCSGZGMGRL-UUDCSCGESA-N
• XLogP: 6.75
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone (CID 76556804) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone is [H]/N=C1\C(Cc2ccccc2OC)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

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

The InChIKey is XBBPLCSGZGMGRL-UUDCSCGESA-N. The full InChI is InChI=1S/C31H44N2O3/c1-9-12-21-18-33(29(32)23(21)15-20-13-10-11-14-27(20)36-8)19-26(34)22-16-24(30(2,3)4)28(35)25(17-22)31(5,6)7/h10-11,13-14,16-17,21,23,32,35H,9,12,15,18-19H2,1-8H3/b32-29+.

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone has a molecular weight of 492.70 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 76556804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).