2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

C30H31N5O4 — CID 3197895

About 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 3197895) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
• PubChem CID: 3197895
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31N5O4/c1-20-9-5-6-12-23(20)29(30(37)31-21-10-3-2-4-11-21)35(22-15-16-26-27(17-22)39-19-38-26)28(36)18-34-25-14-8-7-13-24(25)32-33-34/h5-9,12-17,21,29H,2-4,10-11,18-19H2,1H3,(H,31,37)
• InChIKey: UANPTPPKWDNENI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 3197895) is 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?

The InChIKey is UANPTPPKWDNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20-9-5-6-12-23(20)29(30(37)31-21-10-3-2-4-11-21)35(22-15-16-26-27(17-22)39-19-38-26)28(36)18-34-25-14-8-7-13-24(25)32-33-34/h5-9,12-17,21,29H,2-4,10-11,18-19H2,1H3,(H,31,37).

What are the key properties of 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 525.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3197895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).