2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C32H37N5O7 — CID 3191564

About 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191564) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191564
• Molecular Formula: C32H37N5O7
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1cc(C(C(=O)NCC2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O
• InChI: InChI=1S/C32H37N5O7/c1-41-27-13-10-21(17-29(27)43-3)14-15-36(30(39)20-37-25-9-5-4-8-24(25)34-35-37)31(22-11-12-26(38)28(18-22)42-2)32(40)33-19-23-7-6-16-44-23/h4-5,8-13,17-18,23,31,38H,6-7,14-16,19-20H2,1-3H3,(H,33,40)
• InChIKey: CHJQRBSYWJGIRL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 137.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191564) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1cc(C(C(=O)NCC2CCCO2)N(CCc2ccc(OC)c(OC)c2)C(=O)Cn2nnc3ccccc32)ccc1O.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is CHJQRBSYWJGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-41-27-13-10-21(17-29(27)43-3)14-15-36(30(39)20-37-25-9-5-4-8-24(25)34-35-37)31(22-11-12-26(38)28(18-22)42-2)32(40)33-19-23-7-6-16-44-23/h4-5,8-13,17-18,23,31,38H,6-7,14-16,19-20H2,1-3H3,(H,33,40).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 603.68 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).