2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

C29H31N5O4 — CID 3184698

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 3184698) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 3184698
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
• InChI: InChI=1S/C29H31N5O4/c1-38-24-11-7-10-22(18-24)34(27(36)19-33-26-13-6-5-12-25(26)31-32-33)28(20-14-16-23(35)17-15-20)29(37)30-21-8-3-2-4-9-21/h5-7,10-18,21,28,35H,2-4,8-9,19H2,1H3,(H,30,37)
• InChIKey: LOUXREJYJVLALD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.37
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]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 3184698) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1.

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

The InChIKey is LOUXREJYJVLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-38-24-11-7-10-22(18-24)34(27(36)19-33-26-13-6-5-12-25(26)31-32-33)28(20-14-16-23(35)17-15-20)29(37)30-21-8-3-2-4-9-21/h5-7,10-18,21,28,35H,2-4,8-9,19H2,1H3,(H,30,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 513.60 g/mol, XLogP of 4.37, 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]-3-methoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3184698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).