[1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H47N5O5 — CID 66776015

About [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66776015) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66776015
• Molecular Formula: C40H47N5O5
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.36
• IUPAC Name: [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCN(NCc1ccc(OC)cc1)C(=O)c1cccc(C(=O)C(C)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C40H47N5O5/c1-4-45(42-28-30-17-19-34(49-3)20-18-30)39(47)33-14-10-13-32(27-33)38(46)29(2)41-23-26-44-24-21-35(22-25-44)50-40(48)43-37-16-9-8-15-36(37)31-11-6-5-7-12-31/h5-20,27,29,35,41-42H,4,21-26,28H2,1-3H3,(H,43,48)
• InChIKey: JODQAXWVUKTLMS-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	6.40
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-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66776015) is [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN(NCc1ccc(OC)cc1)C(=O)c1cccc(C(=O)C(C)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c1.

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

The InChIKey is JODQAXWVUKTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O5/c1-4-45(42-28-30-17-19-34(49-3)20-18-30)39(47)33-14-10-13-32(27-33)38(46)29(2)41-23-26-44-24-21-35(22-25-44)50-40(48)43-37-16-9-8-15-36(37)31-11-6-5-7-12-31/h5-20,27,29,35,41-42H,4,21-26,28H2,1-3H3,(H,43,48).

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

[1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 677.85 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66776015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).