[1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H54N6O4 — CID 11997796

About [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11997796) has the molecular formula C38H54N6O4 and a molecular weight of 658.89 g/mol. Its IUPAC name is [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11997796
• Molecular Formula: C38H54N6O4
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.42
• IUPAC Name: [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(C)CCCOc1ccc(CNCCCCCNC(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C38H54N6O4/c1-43(2)25-11-29-47-33-18-16-31(17-19-33)30-39-22-9-4-10-23-40-37(45)41-24-28-44-26-20-34(21-27-44)48-38(46)42-36-15-8-7-14-35(36)32-12-5-3-6-13-32/h3,5-8,12-19,34,39H,4,9-11,20-30H2,1-2H3,(H,42,46)(H2,40,41,45)
• InChIKey: FOUHYVVXAVWJKM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11997796) is [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(C)CCCOc1ccc(CNCCCCCNC(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.

What is the InChIKey of [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is FOUHYVVXAVWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O4/c1-43(2)25-11-29-47-33-18-16-31(17-19-33)30-39-22-9-4-10-23-40-37(45)41-24-28-44-26-20-34(21-27-44)48-38(46)42-36-15-8-7-14-35(36)32-12-5-3-6-13-32/h3,5-8,12-19,34,39H,4,9-11,20-30H2,1-2H3,(H,42,46)(H2,40,41,45).

What are the key properties of [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 658.89 g/mol, XLogP of 5.96, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11997796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).