2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

C32H31N7O3 — CID 4181714

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (PubChem CID 4181714) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• PubChem CID: 4181714
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
• SMILES: O=C(Nc1ccc(N2CCOCC2)cc1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C32H31N7O3/c40-30(23-39-29-11-5-4-10-28(29)35-36-39)38(22-24-7-6-16-33-21-24)31(25-8-2-1-3-9-25)32(41)34-26-12-14-27(15-13-26)37-17-19-42-20-18-37/h1-16,21,31H,17-20,22-23H2,(H,34,41)
• InChIKey: UHNORBXUOWDPHE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide (CID 4181714) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is O=C(Nc1ccc(N2CCOCC2)cc1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

The InChIKey is UHNORBXUOWDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c40-30(23-39-29-11-5-4-10-28(29)35-36-39)38(22-24-7-6-16-33-21-24)31(25-8-2-1-3-9-25)32(41)34-26-12-14-27(15-13-26)37-17-19-42-20-18-37/h1-16,21,31H,17-20,22-23H2,(H,34,41).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide has a molecular weight of 561.65 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide is sourced from PubChem (CID 4181714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).