4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide

C29H36ClN3O4 — CID 70075432

About 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide (PubChem CID 70075432) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 70075432
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCC(=O)c2c(C)oc3ccccc23)CC1
• InChI: InChI=1S/C29H36ClN3O4/c1-19-28(21-8-5-6-10-26(21)37-19)25(34)9-4-3-7-13-33-14-11-20(12-15-33)18-32-29(35)22-16-23(30)24(31)17-27(22)36-2/h5-6,8,10,16-17,20H,3-4,7,9,11-15,18,31H2,1-2H3,(H,32,35)
• InChIKey: DSZCAXPYOYJSFJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 97.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	5.87
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-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide (CID 70075432) is 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCC(=O)c2c(C)oc3ccccc23)CC1.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide?

The InChIKey is DSZCAXPYOYJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-19-28(21-8-5-6-10-26(21)37-19)25(34)9-4-3-7-13-33-14-11-20(12-15-33)18-32-29(35)22-16-23(30)24(31)17-27(22)36-2/h5-6,8,10,16-17,20H,3-4,7,9,11-15,18,31H2,1-2H3,(H,32,35).

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide?

4-amino-5-chloro-2-methoxy-N-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 526.08 g/mol, XLogP of 5.87, 11 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-[[1-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 70075432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).