[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

C30H36ClN3O5 — CID 68516747

About [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68516747) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 68516747
• Molecular Formula: C30H36ClN3O5
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.23
• IUPAC Name: [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: CNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)O)c3cccc(Cl)c3-c3ccc(C)o3)C2)cc1
• InChI: InChI=1S/C30H36ClN3O5/c1-20-9-14-26(39-20)27-24(7-3-8-25(27)31)30(38,15-5-16-33-29(36)37)23-6-4-17-34(19-23)28(35)22-12-10-21(11-13-22)18-32-2/h3,7-14,23,32-33,38H,4-6,15-19H2,1-2H3,(H,36,37)
• InChIKey: WCHIXZVGMSYTFQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
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 [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 68516747) is [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is CNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)O)c3cccc(Cl)c3-c3ccc(C)o3)C2)cc1.

What is the InChIKey of [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is WCHIXZVGMSYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-20-9-14-26(39-20)27-24(7-3-8-25(27)31)30(38,15-5-16-33-29(36)37)23-6-4-17-34(19-23)28(35)22-12-10-21(11-13-22)18-32-2/h3,7-14,23,32-33,38H,4-6,15-19H2,1-2H3,(H,36,37).

What are the key properties of [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 554.09 g/mol, XLogP of 5.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68516747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).