2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide

C31H31ClN6O5 — CID 3180261

About 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide

2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide (PubChem CID 3180261) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
• PubChem CID: 3180261
• Molecular Formula: C31H31ClN6O5
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C31H31ClN6O5/c1-41-25-13-8-20(9-14-25)29(31(40)33-23-4-2-3-5-23)38(24-12-15-26-27(18-24)43-17-16-42-26)28(39)19-37-35-30(34-36-37)21-6-10-22(32)11-7-21/h6-15,18,23,29H,2-5,16-17,19H2,1H3,(H,33,40)
• InChIKey: SHTPWYDARJVJCD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide (CID 3180261) is 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

The InChIKey is SHTPWYDARJVJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-41-25-13-8-20(9-14-25)29(31(40)33-23-4-2-3-5-23)38(24-12-15-26-27(18-24)43-17-16-42-26)28(39)19-37-35-30(34-36-37)21-6-10-22(32)11-7-21/h6-15,18,23,29H,2-5,16-17,19H2,1H3,(H,33,40).

What are the key properties of 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide?

2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 603.08 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).