N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C28H30F3N7O5 — CID 68652498

About N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68652498) has the molecular formula C28H30F3N7O5 and a molecular weight of 601.59 g/mol. Its IUPAC name is N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652498
• Molecular Formula: C28H30F3N7O5
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)Nn2nnc3ccccc32)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C26H29N7O3.C2HF3O2/c1-4-35-23-15-18(11-14-22(23)36-16(2)3)24(29-19-12-9-17(10-13-19)25(27)28)26(34)31-33-21-8-6-5-7-20(21)30-32-33;3-2(4,5)1(6)7/h5-16,24,29H,4H2,1-3H3,(H3,27,28)(H,31,34);(H,6,7)
• InChIKey: CCYGEGAYYLHYNC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 177.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 68652498) is N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)Nn2nnc3ccccc32)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is CCYGEGAYYLHYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C2HF3O2/c1-4-35-23-15-18(11-14-22(23)36-16(2)3)24(29-19-12-9-17(10-13-19)25(27)28)26(34)31-33-21-8-6-5-7-20(21)30-32-33;3-2(4,5)1(6)7/h5-16,24,29H,4H2,1-3H3,(H3,27,28)(H,31,34);(H,6,7).

What are the key properties of N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?

N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzotriazol-1-yl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).