2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

C28H29N5O5 — CID 3178314

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 3178314) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 3178314
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1
• InChI: InChI=1S/C28H29N5O5/c34-21-10-6-9-20(16-21)33(26(37)17-32-23-12-5-4-11-22(23)30-31-32)27(18-13-14-24(35)25(36)15-18)28(38)29-19-7-2-1-3-8-19/h4-6,9-16,19,27,34-36H,1-3,7-8,17H2,(H,29,38)
• InChIKey: YRCLDDHQJJGIBZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 140.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (CID 3178314) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is YRCLDDHQJJGIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c34-21-10-6-9-20(16-21)33(26(37)17-32-23-12-5-4-11-22(23)30-31-32)27(18-13-14-24(35)25(36)15-18)28(38)29-19-7-2-1-3-8-19/h4-6,9-16,19,27,34-36H,1-3,7-8,17H2,(H,29,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 515.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 3178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).