2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

C29H31N9O3 — CID 3195545

About 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide

2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3195545) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 3195545
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(C)c2)c1
• InChI: InChI=1S/C29H31N9O3/c1-19-15-21(13-14-24(19)37-18-30-33-35-37)38(26(39)17-36-25-12-7-6-11-23(25)32-34-36)27(28(40)31-29(2,3)4)20-9-8-10-22(16-20)41-5/h6-16,18,27H,17H2,1-5H3,(H,31,40)
• InChIKey: RWXVPGGSCDZVCS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide (CID 3195545) is 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(-n3cnnn3)c(C)c2)c1.

What is the InChIKey of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is RWXVPGGSCDZVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-19-15-21(13-14-24(19)37-18-30-33-35-37)38(26(39)17-36-25-12-7-6-11-23(25)32-34-36)27(28(40)31-29(2,3)4)20-9-8-10-22(16-20)41-5/h6-16,18,27H,17H2,1-5H3,(H,31,40).

What are the key properties of 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 553.63 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).