4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H34N6O4 — CID 142027177

About 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 142027177) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 142027177
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC1C=C(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Cc2ccc3c(c2)OCO3)C=CC1C1CCCCC1
• InChI: InChI=1S/C31H34N6O4/c1-20-15-25(12-13-26(20)23-5-3-2-4-6-23)37(29(38)17-22-9-14-27-28(16-22)41-19-40-27)18-21-7-10-24(11-8-21)30(39)32-31-33-35-36-34-31/h7-16,20,23,26H,2-6,17-19H2,1H3,(H2,32,33,34,35,36,39)
• InChIKey: IRRULFIEWPIWDV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 142027177) is 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC1C=C(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Cc2ccc3c(c2)OCO3)C=CC1C1CCCCC1.

What is the InChIKey of 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is IRRULFIEWPIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-20-15-25(12-13-26(20)23-5-3-2-4-6-23)37(29(38)17-22-9-14-27-28(16-22)41-19-40-27)18-21-7-10-24(11-8-21)30(39)32-31-33-35-36-34-31/h7-16,20,23,26H,2-6,17-19H2,1H3,(H2,32,33,34,35,36,39).

What are the key properties of 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 554.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-(1,3-benzodioxol-5-yl)acetyl]-(4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-yl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 142027177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).