5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide

C31H32N8O2 — CID 162468434

About 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide

5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide (PubChem CID 162468434) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide
• PubChem CID: 162468434
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide
• SMILES: COc1ccc(Nc2cc(-c3ccccc3-c3nn[nH]n3)nc(N(Cc3ccccc3)CC(C)C)c2)cc1C(N)=O
• InChI: InChI=1S/C31H32N8O2/c1-20(2)18-39(19-21-9-5-4-6-10-21)29-17-23(33-22-13-14-28(41-3)26(15-22)30(32)40)16-27(34-29)24-11-7-8-12-25(24)31-35-37-38-36-31/h4-17,20H,18-19H2,1-3H3,(H2,32,40)(H,33,34)(H,35,36,37,38)
• InChIKey: ITMGRYFYVYCNRR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide?

The IUPAC name of 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide (CID 162468434) is 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide.

What is the SMILES notation for 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide?

The canonical SMILES for 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide is COc1ccc(Nc2cc(-c3ccccc3-c3nn[nH]n3)nc(N(Cc3ccccc3)CC(C)C)c2)cc1C(N)=O.

What is the InChIKey of 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide?

The InChIKey is ITMGRYFYVYCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-20(2)18-39(19-21-9-5-4-6-10-21)29-17-23(33-22-13-14-28(41-3)26(15-22)30(32)40)16-27(34-29)24-11-7-8-12-25(24)31-35-37-38-36-31/h4-17,20H,18-19H2,1-3H3,(H2,32,40)(H,33,34)(H,35,36,37,38).

What are the key properties of 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide?

5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide has a molecular weight of 548.65 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 162468434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).