[1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H47N5O6 — CID 87086863

About [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87086863) has the molecular formula C40H47N5O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 87086863
• Molecular Formula: C40H47N5O6
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.35
• IUPAC Name: [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNCC(O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C40H47N5O6/c1-3-28-23-32(15-13-31(28)25-41-26-38(48)30-14-16-37(47)36(24-30)42-27-46)44(2)39(49)19-22-45-20-17-33(18-21-45)51-40(50)43-35-12-8-7-11-34(35)29-9-5-4-6-10-29/h4-16,23-24,27,33,38,41,47-48H,3,17-22,25-26H2,1-2H3,(H,42,46)(H,43,50)
• InChIKey: MFILUERYYFHAEZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 143.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87086863) is [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCc1cc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1CNCC(O)c1ccc(O)c(NC=O)c1.

What is the InChIKey of [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is MFILUERYYFHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O6/c1-3-28-23-32(15-13-31(28)25-41-26-38(48)30-14-16-37(47)36(24-30)42-27-46)44(2)39(49)19-22-45-20-17-33(18-21-45)51-40(50)43-35-12-8-7-11-34(35)29-9-5-4-6-10-29/h4-16,23-24,27,33,38,41,47-48H,3,17-22,25-26H2,1-2H3,(H,42,46)(H,43,50).

What are the key properties of [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 693.85 g/mol, XLogP of 6.08, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-ethyl-4-[[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87086863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).