2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

C30H33N5O4 — CID 3191623

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191623) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191623
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCC1CCCO1)c1ccc(C)cc1
• InChI: InChI=1S/C30H33N5O4/c1-21-13-15-22(16-14-21)29(30(37)31-18-24-9-7-17-39-24)34(19-23-8-3-6-12-27(23)38-2)28(36)20-35-26-11-5-4-10-25(26)32-33-35/h3-6,8,10-16,24,29H,7,9,17-20H2,1-2H3,(H,31,37)
• InChIKey: DHMNRUCIUADPTQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191623) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCC1CCCO1)c1ccc(C)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is DHMNRUCIUADPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-21-13-15-22(16-14-21)29(30(37)31-18-24-9-7-17-39-24)34(19-23-8-3-6-12-27(23)38-2)28(36)20-35-26-11-5-4-10-25(26)32-33-35/h3-6,8,10-16,24,29H,7,9,17-20H2,1-2H3,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 3.81, 10 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-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).