[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane

C33H51NO4 — CID 143591064

About [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane

[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane (PubChem CID 143591064) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane.

Molecular Properties

• Compound Name: [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
• PubChem CID: 143591064
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
• SMILES: CC(C)C(=O)OCc1ccc(OC(=O)C(C)C)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1.CCC
• InChI: InChI=1S/C30H43NO4.C3H8/c1-20(2)29(32)34-19-24-14-15-28(35-30(33)21(3)4)27(18-24)26(25-12-10-9-11-13-25)16-17-31(22(5)6)23(7)8;1-3-2/h9-15,18,20-23,26H,16-17,19H2,1-8H3;3H2,1-2H3
• InChIKey: IWCXAZZMLHPRSM-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane?

The IUPAC name of [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane (CID 143591064) is [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane.

What is the SMILES notation for [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane?

The canonical SMILES for [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane is CC(C)C(=O)OCc1ccc(OC(=O)C(C)C)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1.CCC.

What is the InChIKey of [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane?

The InChIKey is IWCXAZZMLHPRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4.C3H8/c1-20(2)29(32)34-19-24-14-15-28(35-30(33)21(3)4)27(18-24)26(25-12-10-9-11-13-25)16-17-31(22(5)6)23(7)8;1-3-2/h9-15,18,20-23,26H,16-17,19H2,1-8H3;3H2,1-2H3.

What are the key properties of [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane?

[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane has a molecular weight of 525.77 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane is sourced from PubChem (CID 143591064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).