2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

C26H29N5O4 — CID 654408

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (PubChem CID 654408) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
• PubChem CID: 654408
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccco2)cc1
• InChI: InChI=1S/C26H29N5O4/c1-26(2,3)27-25(33)24(22-10-7-15-35-22)30(16-18-11-13-19(34-4)14-12-18)23(32)17-31-21-9-6-5-8-20(21)28-29-31/h5-15,24H,16-17H2,1-4H3,(H,27,33)
• InChIKey: IFXNYKRLMMOIJS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.72
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]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide (CID 654408) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccco2)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

The InChIKey is IFXNYKRLMMOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-26(2,3)27-25(33)24(22-10-7-15-35-22)30(16-18-11-13-19(34-4)14-12-18)23(32)17-31-21-9-6-5-8-20(21)28-29-31/h5-15,24H,16-17H2,1-4H3,(H,27,33).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 3.72, 8 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]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 654408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).