2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

C30H33N5O4 — CID 3184697

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 3184697) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 3184697
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C30H33N5O4/c1-20-12-17-27(39-2)26(18-20)35(28(37)19-34-25-11-7-6-10-24(25)32-33-34)29(21-13-15-23(36)16-14-21)30(38)31-22-8-4-3-5-9-22/h6-7,10-18,22,29,36H,3-5,8-9,19H2,1-2H3,(H,31,38)
• InChIKey: CGTSJOSMMFQUKR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 3184697) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The InChIKey is CGTSJOSMMFQUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20-12-17-27(39-2)26(18-20)35(28(37)19-34-25-11-7-6-10-24(25)32-33-34)29(21-13-15-23(36)16-14-21)30(38)31-22-8-4-3-5-9-22/h6-7,10-18,22,29,36H,3-5,8-9,19H2,1-2H3,(H,31,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3184697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).