(E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride

C32H44ClN3O — CID 87651625

About (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride

(E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride (PubChem CID 87651625) has the molecular formula C32H44ClN3O and a molecular weight of 522.18 g/mol. Its IUPAC name is (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride
• PubChem CID: 87651625
• Molecular Formula: C32H44ClN3O
• Molecular Weight: 522.18 g/mol
• Exact Mass: 521.32
• IUPAC Name: (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride
• SMILES: Cl.[H]/N=C1\C(Cc2ccccc2)C(CCC)CN1C/C(=C/C#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H43N3O.ClH/c1-8-12-24-21-35(30(34)26(24)17-22-13-10-9-11-14-22)20-23(15-16-33)25-18-27(31(2,3)4)29(36)28(19-25)32(5,6)7;/h9-11,13-15,18-19,24,26,34,36H,8,12,17,20-21H2,1-7H3;1H/b23-15-,34-30+
• InChIKey: UJAOZOCTCWTYPG-GQGRPZNOSA-N
• XLogP: 7.88
• TPSA: 71.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.18
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride?

The IUPAC name of (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride (CID 87651625) is (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride.

What is the SMILES notation for (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride?

The canonical SMILES for (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride is Cl.[H]/N=C1\C(Cc2ccccc2)C(CCC)CN1C/C(=C/C#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride?

The InChIKey is UJAOZOCTCWTYPG-GQGRPZNOSA-N. The full InChI is InChI=1S/C32H43N3O.ClH/c1-8-12-24-21-35(30(34)26(24)17-22-13-10-9-11-14-22)20-23(15-16-33)25-18-27(31(2,3)4)29(36)28(19-25)32(5,6)7;/h9-11,13-15,18-19,24,26,34,36H,8,12,17,20-21H2,1-7H3;1H/b23-15-,34-30+;.

What are the key properties of (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride?

(E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride has a molecular weight of 522.18 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride is sourced from PubChem (CID 87651625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).