2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

C29H32N6O4 — CID 43820687

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 43820687) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
• PubChem CID: 43820687
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C29H32N6O4/c1-21(29(37)30-23-9-11-24(12-10-23)33-15-17-39-18-16-33)34(19-22-7-13-25(38-2)14-8-22)28(36)20-35-27-6-4-3-5-26(27)31-32-35/h3-14,21H,15-20H2,1-2H3,(H,30,37)
• InChIKey: MJRYVLUOTMFLPA-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.33
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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 43820687) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?

The InChIKey is MJRYVLUOTMFLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-21(29(37)30-23-9-11-24(12-10-23)33-15-17-39-18-16-33)34(19-22-7-13-25(38-2)14-8-22)28(36)20-35-27-6-4-3-5-26(27)31-32-35/h3-14,21H,15-20H2,1-2H3,(H,30,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 528.61 g/mol, XLogP of 3.33, 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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 43820687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).