[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H46N4O5 — CID 66756018

About [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66756018) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66756018
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COCCN(CCOC)Cc1ccc(C(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C35H46N4O5/c1-42-24-22-39(23-25-43-2)27-28-12-14-30(15-13-28)34(40)26-36-18-21-38-19-16-31(17-20-38)44-35(41)37-33-11-7-6-10-32(33)29-8-4-3-5-9-29/h3-15,31,36H,16-27H2,1-2H3,(H,37,41)
• InChIKey: GKMWZIQMWZKKGM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66756018) is [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COCCN(CCOC)Cc1ccc(C(=O)CNCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.

What is the InChIKey of [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is GKMWZIQMWZKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-42-24-22-39(23-25-43-2)27-28-12-14-30(15-13-28)34(40)26-36-18-21-38-19-16-31(17-20-38)44-35(41)37-33-11-7-6-10-32(33)29-8-4-3-5-9-29/h3-15,31,36H,16-27H2,1-2H3,(H,37,41).

What are the key properties of [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 602.78 g/mol, XLogP of 4.93, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66756018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).