4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide

C27H34N4O3 — CID 55970656

About 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 55970656) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 55970656
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)NC(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)C(C)C)cc1
• InChI: InChI=1S/C27H34N4O3/c1-5-34-23-15-13-21(14-16-23)26(32)28-25(19(2)3)27(33)31(4)17-9-12-22-18-24(30-29-22)20-10-7-6-8-11-20/h6-8,10-11,13-16,18-19,25H,5,9,12,17H2,1-4H3,(H,28,32)(H,29,30)
• InChIKey: PTIMOWUNBOETJE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide (CID 55970656) is 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)C(C)C)cc1.

What is the InChIKey of 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is PTIMOWUNBOETJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-34-23-15-13-21(14-16-23)26(32)28-25(19(2)3)27(33)31(4)17-9-12-22-18-24(30-29-22)20-10-7-6-8-11-20/h6-8,10-11,13-16,18-19,25H,5,9,12,17H2,1-4H3,(H,28,32)(H,29,30).

What are the key properties of 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide?

4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[3-methyl-1-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).