[1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

C50H51N5O6 — CID 69062317

About [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

[1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (PubChem CID 69062317) has the molecular formula C50H51N5O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• PubChem CID: 69062317
• Molecular Formula: C50H51N5O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.38
• IUPAC Name: [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• SMILES: CCN(NCc1ccc(O)cc1OC)C(=O)c1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C50H51N5O6/c1-3-54(52-35-40-25-26-41(56)34-47(40)60-2)49(58)39-20-14-19-38(33-39)48(57)51-29-32-53-30-27-42(28-31-53)61-50(59)55(45-23-12-10-21-43(45)36-15-6-4-7-16-36)46-24-13-11-22-44(46)37-17-8-5-9-18-37/h4-26,33-34,42,52,56H,3,27-32,35H2,1-2H3,(H,51,57)
• InChIKey: CRCXYLRLEAONLV-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (CID 69062317) is [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is CCN(NCc1ccc(O)cc1OC)C(=O)c1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1.

What is the InChIKey of [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The InChIKey is CRCXYLRLEAONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N5O6/c1-3-54(52-35-40-25-26-41(56)34-47(40)60-2)49(58)39-20-14-19-38(33-39)48(57)51-29-32-53-30-27-42(28-31-53)61-50(59)55(45-23-12-10-21-43(45)36-15-6-4-7-16-36)46-24-13-11-22-44(46)37-17-8-5-9-18-37/h4-26,33-34,42,52,56H,3,27-32,35H2,1-2H3,(H,51,57).

What are the key properties of [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

[1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate has a molecular weight of 817.99 g/mol, XLogP of 9.07, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[ethyl-[(4-hydroxy-2-methoxyphenyl)methylamino]carbamoyl]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is sourced from PubChem (CID 69062317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).