[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H45N5O4 — CID 15984337

About [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 15984337) has the molecular formula C39H45N5O4 and a molecular weight of 647.82 g/mol. Its IUPAC name is [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 15984337
• Molecular Formula: C39H45N5O4
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.35
• IUPAC Name: [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCN(c3ccc(O)cc3)CC2)cc1
• InChI: InChI=1S/C39H45N5O4/c1-41(38(46)32-13-11-30(12-14-32)29-43-25-27-44(28-26-43)33-15-17-34(45)18-16-33)23-24-42-21-19-35(20-22-42)48-39(47)40-37-10-6-5-9-36(37)31-7-3-2-4-8-31/h2-18,35,45H,19-29H2,1H3,(H,40,47)
• InChIKey: MIUJTCMJANBAQI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 15984337) is [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCN(c3ccc(O)cc3)CC2)cc1.

What is the InChIKey of [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is MIUJTCMJANBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O4/c1-41(38(46)32-13-11-30(12-14-32)29-43-25-27-44(28-26-43)33-15-17-34(45)18-16-33)23-24-42-21-19-35(20-22-42)48-39(47)40-37-10-6-5-9-36(37)31-7-3-2-4-8-31/h2-18,35,45H,19-29H2,1H3,(H,40,47).

What are the key properties of [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 647.82 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 15984337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).