[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H46N4O5 — CID 66770430

About [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66770430) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66770430
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: Cc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CO
• InChI: InChI=1S/C36H46N4O5/c1-26-24-33(27(2)23-29(26)25-41)37-34(42)15-9-10-19-39(3)35(43)18-22-40-20-16-30(17-21-40)45-36(44)38-32-14-8-7-13-31(32)28-11-5-4-6-12-28/h4-8,11-14,23-24,30,41H,9-10,15-22,25H2,1-3H3,(H,37,42)(H,38,44)
• InChIKey: YMSUAKOYFZETRK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66770430) is [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CO.

What is the InChIKey of [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is YMSUAKOYFZETRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-26-24-33(27(2)23-29(26)25-41)37-34(42)15-9-10-19-39(3)35(43)18-22-40-20-16-30(17-21-40)45-36(44)38-32-14-8-7-13-31(32)28-11-5-4-6-12-28/h4-8,11-14,23-24,30,41H,9-10,15-22,25H2,1-3H3,(H,37,42)(H,38,44).

What are the key properties of [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 614.79 g/mol, XLogP of 6.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66770430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).