3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

C25H28N4O5 — CID 59374418

About 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 59374418) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 59374418
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: CC(O)C(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C25H28N4O5/c1-16(30)17(2)33-21-13-19(24(31)26-23-9-12-28(3)27-23)14-22(15-21)34-20-7-5-18(6-8-20)25(32)29-10-4-11-29/h5-9,12-17,30H,4,10-11H2,1-3H3,(H,26,27,31)
• InChIKey: LYLLHNFJRQDDJF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide (CID 59374418) is 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is CC(O)C(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is LYLLHNFJRQDDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16(30)17(2)33-21-13-19(24(31)26-23-9-12-28(3)27-23)14-22(15-21)34-20-7-5-18(6-8-20)25(32)29-10-4-11-29/h5-9,12-17,30H,4,10-11H2,1-3H3,(H,26,27,31).

What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide?

3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 59374418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).