[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C41H56N6O4 — CID 66671473

About [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66671473) has the molecular formula C41H56N6O4 and a molecular weight of 696.94 g/mol. Its IUPAC name is [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66671473
• Molecular Formula: C41H56N6O4
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.44
• IUPAC Name: [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CNCCCN(C(=O)c1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1)C1CC1
• InChI: InChI=1S/C41H56N6O4/c1-42-25-11-27-47(35-21-22-35)40(49)33-17-19-34(20-18-33)43-26-10-4-7-16-39(48)45(2)30-31-46-28-23-36(24-29-46)51-41(50)44-38-15-9-8-14-37(38)32-12-5-3-6-13-32/h3,5-6,8-9,12-15,17-20,35-36,42-43H,4,7,10-11,16,21-31H2,1-2H3,(H,44,50)
• InChIKey: FFXPKFPHHUFZTK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
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-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66671473) is [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CNCCCN(C(=O)c1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1)C1CC1.

What is the InChIKey of [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is FFXPKFPHHUFZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O4/c1-42-25-11-27-47(35-21-22-35)40(49)33-17-19-34(20-18-33)43-26-10-4-7-16-39(48)45(2)30-31-46-28-23-36(24-29-46)51-41(50)44-38-15-9-8-14-37(38)32-12-5-3-6-13-32/h3,5-6,8-9,12-15,17-20,35-36,42-43H,4,7,10-11,16,21-31H2,1-2H3,(H,44,50).

What are the key properties of [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 696.94 g/mol, XLogP of 6.71, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66671473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).