[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H44ClN3O4 — CID 44595573

About [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44595573) has the molecular formula C35H44ClN3O4 and a molecular weight of 606.21 g/mol. Its IUPAC name is [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 44595573
• Molecular Formula: C35H44ClN3O4
• Molecular Weight: 606.21 g/mol
• Exact Mass: 605.30
• IUPAC Name: [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Cc1ccc(O)c(Cl)c1)NCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C35H44ClN3O4/c36-31-25-27(17-18-33(31)40)26-34(41)37-21-11-4-2-1-3-5-12-22-39-23-19-29(20-24-39)43-35(42)38-32-16-10-9-15-30(32)28-13-7-6-8-14-28/h6-10,13-18,25,29,40H,1-5,11-12,19-24,26H2,(H,37,41)(H,38,42)
• InChIKey: YNRGXMSCKJTMBJ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.21
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44595573) is [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Cc1ccc(O)c(Cl)c1)NCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is YNRGXMSCKJTMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O4/c36-31-25-27(17-18-33(31)40)26-34(41)37-21-11-4-2-1-3-5-12-22-39-23-19-29(20-24-39)43-35(42)38-32-16-10-9-15-30(32)28-13-7-6-8-14-28/h6-10,13-18,25,29,40H,1-5,11-12,19-24,26H2,(H,37,41)(H,38,42).

What are the key properties of [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 606.21 g/mol, XLogP of 7.82, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).