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

C30H33N5O4 — CID 3197877

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 3197877) 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]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 3197877
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H33N5O4/c1-38-24-17-15-23(16-18-24)35(28(36)20-34-27-14-7-6-13-26(27)32-33-34)29(21-9-8-12-25(19-21)39-2)30(37)31-22-10-4-3-5-11-22/h6-9,12-19,22,29H,3-5,10-11,20H2,1-2H3,(H,31,37)
• InChIKey: MASGQOYUMRWQMP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 3197877) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2cccc(OC)c2)cc1.

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

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

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3197877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).