2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

C30H33N5O3 — CID 3197881

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3197881) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 3197881
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1
• InChI: InChI=1S/C30H33N5O3/c1-21-11-6-8-17-26(21)35(28(36)20-34-27-18-9-7-16-25(27)32-33-34)29(22-12-10-15-24(19-22)38-2)30(37)31-23-13-4-3-5-14-23/h6-12,15-19,23,29H,3-5,13-14,20H2,1-2H3,(H,31,37)
• InChIKey: HFMLRJWVMDSVOA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 3197881) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1.

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

The InChIKey is HFMLRJWVMDSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-21-11-6-8-17-26(21)35(28(36)20-34-27-18-9-7-16-25(27)32-33-34)29(22-12-10-15-24(19-22)38-2)30(37)31-23-13-4-3-5-14-23/h6-12,15-19,23,29H,3-5,13-14,20H2,1-2H3,(H,31,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 511.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3197881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).