4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid

C32H44N2O4 — CID 139845579

About 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid

4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 139845579) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
• PubChem CID: 139845579
• Molecular Formula: C32H44N2O4
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.33
• IUPAC Name: 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid
• SMILES: CCc1ccc(CCOc2ccc(CC(CC(=O)N(C3CCCCC3)C3CCCCC3)C(=O)O)cc2)nc1
• InChI: InChI=1S/C32H44N2O4/c1-2-24-13-16-27(33-23-24)19-20-38-30-17-14-25(15-18-30)21-26(32(36)37)22-31(35)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h13-18,23,26,28-29H,2-12,19-22H2,1H3,(H,36,37)
• InChIKey: KOHXUEWGIQKCKY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The IUPAC name of 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid (CID 139845579) is 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The canonical SMILES for 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid is CCc1ccc(CCOc2ccc(CC(CC(=O)N(C3CCCCC3)C3CCCCC3)C(=O)O)cc2)nc1.

What is the InChIKey of 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

The InChIKey is KOHXUEWGIQKCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-2-24-13-16-27(33-23-24)19-20-38-30-17-14-25(15-18-30)21-26(32(36)37)22-31(35)34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h13-18,23,26,28-29H,2-12,19-22H2,1H3,(H,36,37).

What are the key properties of 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid?

4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 520.71 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dicyclohexylamino)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 139845579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).