2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide

C31H35ClN6O3 — CID 3181873

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3181873) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 3181873
• Molecular Formula: C31H35ClN6O3
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide
• SMILES: CC(C)(C)NC(=O)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C31H35ClN6O3/c1-31(2,3)33-30(40)29(22-12-14-24(15-13-22)36-16-18-41-19-17-36)37(20-23-8-4-5-9-25(23)32)28(39)21-38-27-11-7-6-10-26(27)34-35-38/h4-15,29H,16-21H2,1-3H3,(H,33,40)
• InChIKey: MAGCJSSBDUDMKQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide (CID 3181873) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide is CC(C)(C)NC(=O)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is MAGCJSSBDUDMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-31(2,3)33-30(40)29(22-12-14-24(15-13-22)36-16-18-41-19-17-36)37(20-23-8-4-5-9-25(23)32)28(39)21-38-27-11-7-6-10-26(27)34-35-38/h4-15,29H,16-21H2,1-3H3,(H,33,40).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 575.11 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3181873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).