2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide

C33H39N5O3 — CID 66638120

About 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide

2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide (PubChem CID 66638120) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
• PubChem CID: 66638120
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCC(O)CC3)c2)cc1
• InChI: InChI=1S/C33H39N5O3/c1-24-8-10-25(11-9-24)22-34-36-33(41)30-21-28(38-16-3-2-4-17-38)12-13-31(30)35-32(40)27-7-5-6-26(20-27)23-37-18-14-29(39)15-19-37/h5-13,20-22,29,39H,2-4,14-19,23H2,1H3,(H,35,40)(H,36,41)
• InChIKey: SSAAJRXBUPZCKI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?

The IUPAC name of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide (CID 66638120) is 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide.

What is the SMILES notation for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?

The canonical SMILES for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide is Cc1ccc(C=NNC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCC(O)CC3)c2)cc1.

What is the InChIKey of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?

The InChIKey is SSAAJRXBUPZCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-24-8-10-25(11-9-24)22-34-36-33(41)30-21-28(38-16-3-2-4-17-38)12-13-31(30)35-32(40)27-7-5-6-26(20-27)23-37-18-14-29(39)15-19-37/h5-13,20-22,29,39H,2-4,14-19,23H2,1H3,(H,35,40)(H,36,41).

What are the key properties of 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide?

2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide has a molecular weight of 553.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 66638120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).