N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide

C28H30ClN3O3 — CID 3951976

About N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide

N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 3951976) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
• PubChem CID: 3951976
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
• SMILES: CC1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C28H30ClN3O3/c1-20-13-15-32(16-14-20)26-12-9-23(31-27(33)19-35-24-10-7-22(29)8-11-24)17-25(26)28(34)30-18-21-5-3-2-4-6-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,30,34)(H,31,33)
• InChIKey: UWBXLNMRJOOIGT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide?

The IUPAC name of N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide (CID 3951976) is N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide.

What is the SMILES notation for N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide?

The canonical SMILES for N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide is CC1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2C(=O)NCc2ccccc2)CC1.

What is the InChIKey of N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide?

The InChIKey is UWBXLNMRJOOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-20-13-15-32(16-14-20)26-12-9-23(31-27(33)19-35-24-10-7-22(29)8-11-24)17-25(26)28(34)30-18-21-5-3-2-4-6-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,30,34)(H,31,33).

What are the key properties of N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide?

N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 492.02 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 3951976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).