2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid

C29H39N3O4 — CID 69006454

About 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid

2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid (PubChem CID 69006454) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid
• PubChem CID: 69006454
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/C(c2ccccc2)C(CCC)CN1CC(=O)c1cc(N(C)C)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H39N3O4/c1-7-11-20-16-32(28(30)26(20)19-12-9-8-10-13-19)17-24(33)21-14-22(29(2,3)4)27(36-18-25(34)35)23(15-21)31(5)6/h8-10,12-15,20,26,30H,7,11,16-18H2,1-6H3,(H,34,35)/b30-28-
• InChIKey: QRVIXDZORCUCEC-HYOGKJQXSA-N
• XLogP: 5.19
• TPSA: 93.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid (CID 69006454) is 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid is [H]/N=C1/C(c2ccccc2)C(CCC)CN1CC(=O)c1cc(N(C)C)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid?

The InChIKey is QRVIXDZORCUCEC-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-7-11-20-16-32(28(30)26(20)19-12-9-8-10-13-19)17-24(33)21-14-22(29(2,3)4)27(36-18-25(34)35)23(15-21)31(5)6/h8-10,12-15,20,26,30H,7,11,16-18H2,1-6H3,(H,34,35)/b30-28-.

What are the key properties of 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid?

2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid has a molecular weight of 493.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid is sourced from PubChem (CID 69006454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).