2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

C26H29N5O5 — CID 647835

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 647835) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 647835
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
• SMILES: COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C26H29N5O5/c1-18-8-13-23(36-18)25(26(33)27-14-15-34-2)30(16-19-9-11-20(35-3)12-10-19)24(32)17-31-22-7-5-4-6-21(22)28-29-31/h4-13,25H,14-17H2,1-3H3,(H,27,33)
• InChIKey: QGPFHOMUYPRZKL-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 647835) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is QGPFHOMUYPRZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-18-8-13-23(36-18)25(26(33)27-14-15-34-2)30(16-19-9-11-20(35-3)12-10-19)24(32)17-31-22-7-5-4-6-21(22)28-29-31/h4-13,25H,14-17H2,1-3H3,(H,27,33).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 2.87, 11 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-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 647835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).