(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide

C32H35N5O5 — CID 1155824

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 1155824) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 1155824
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C32H35N5O5/c1-2-40-25-15-12-22(13-16-25)31(32(39)33-23-8-4-3-5-9-23)37(24-14-17-28-29(20-24)42-19-18-41-28)30(38)21-36-27-11-7-6-10-26(27)34-35-36/h6-7,10-17,20,23,31H,2-5,8-9,18-19,21H2,1H3,(H,33,39)/t31-/m1/s1
• InChIKey: GXMOEHSOTPTOES-WJOKGBTCSA-N
• XLogP: 4.82
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide (CID 1155824) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is GXMOEHSOTPTOES-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-2-40-25-15-12-22(13-16-25)31(32(39)33-23-8-4-3-5-9-23)37(24-14-17-28-29(20-24)42-19-18-41-28)30(38)21-36-27-11-7-6-10-26(27)34-35-36/h6-7,10-17,20,23,31H,2-5,8-9,18-19,21H2,1H3,(H,33,39)/t31-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 569.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 1155824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).