4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide

C27H36ClN3O4 — CID 54409307

About 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide (PubChem CID 54409307) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide
• PubChem CID: 54409307
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1(OC)CCN(CCCCCC(=O)c2ccccc2)CC1
• InChI: InChI=1S/C27H36ClN3O4/c1-34-25-18-23(29)22(28)17-21(25)26(33)30-19-27(35-2)12-15-31(16-13-27)14-8-4-7-11-24(32)20-9-5-3-6-10-20/h3,5-6,9-10,17-18H,4,7-8,11-16,19,29H2,1-2H3,(H,30,33)
• InChIKey: VSYUGZXHOGRVJT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide (CID 54409307) is 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1(OC)CCN(CCCCCC(=O)c2ccccc2)CC1.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide?

The InChIKey is VSYUGZXHOGRVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-34-25-18-23(29)22(28)17-21(25)26(33)30-19-27(35-2)12-15-31(16-13-27)14-8-4-7-11-24(32)20-9-5-3-6-10-20/h3,5-6,9-10,17-18H,4,7-8,11-16,19,29H2,1-2H3,(H,30,33).

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide?

4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 502.06 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 54409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).