2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide

C29H40N4O4 — CID 42751459

About 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide

2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide (PubChem CID 42751459) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
• PubChem CID: 42751459
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
• SMILES: CC1CCN(c2ccc(NC(=O)COCc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1
• InChI: InChI=1S/C29H40N4O4/c1-23-10-14-33(15-11-23)27-9-8-25(31-28(34)22-37-21-24-6-3-2-4-7-24)20-26(27)29(35)30-12-5-13-32-16-18-36-19-17-32/h2-4,6-9,20,23H,5,10-19,21-22H2,1H3,(H,30,35)(H,31,34)
• InChIKey: UNDHTELIACQQHT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide?

The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide (CID 42751459) is 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide.

What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide?

The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide is CC1CCN(c2ccc(NC(=O)COCc3ccccc3)cc2C(=O)NCCCN2CCOCC2)CC1.

What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide?

The InChIKey is UNDHTELIACQQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-23-10-14-33(15-11-23)27-9-8-25(31-28(34)22-37-21-24-6-3-2-4-7-24)20-26(27)29(35)30-12-5-13-32-16-18-36-19-17-32/h2-4,6-9,20,23H,5,10-19,21-22H2,1H3,(H,30,35)(H,31,34).

What are the key properties of 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide?

2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide has a molecular weight of 508.66 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide is sourced from PubChem (CID 42751459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).