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

C31H38N4O4 — CID 66756251

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

[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66756251) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66756251
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCO)cc2)CC1
• InChI: InChI=1S/C31H38N4O4/c36-21-17-33-22-24-10-12-26(13-11-24)30(37)23-32-16-20-35-18-14-27(15-19-35)39-31(38)34-29-9-5-4-8-28(29)25-6-2-1-3-7-25/h1-13,27,32-33,36H,14-23H2,(H,34,38)
• InChIKey: OCPYBMLORLKZDZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.92
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-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66756251) is [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCCO)cc2)CC1.

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

The InChIKey is OCPYBMLORLKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c36-21-17-33-22-24-10-12-26(13-11-24)30(37)23-32-16-20-35-18-14-27(15-19-35)39-31(38)34-29-9-5-4-8-28(29)25-6-2-1-3-7-25/h1-13,27,32-33,36H,14-23H2,(H,34,38).

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

[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 530.67 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66756251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).