2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide

C22H31ClN4O4 — CID 26406468

About 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide

2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 26406468) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
• PubChem CID: 26406468
• Molecular Formula: C22H31ClN4O4
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.20
• IUPAC Name: 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2c(C)nn(C)c2Cl)CC1
• InChI: InChI=1S/C22H31ClN4O4/c1-15-19(21(23)26(2)25-15)14-27-10-7-16(8-11-27)31-20-13-17(30-4)5-6-18(20)22(28)24-9-12-29-3/h5-6,13,16H,7-12,14H2,1-4H3,(H,24,28)
• InChIKey: JZBXGPGCLXYQKA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide?

The IUPAC name of 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide (CID 26406468) is 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2c(C)nn(C)c2Cl)CC1.

What is the InChIKey of 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide?

The InChIKey is JZBXGPGCLXYQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-15-19(21(23)26(2)25-15)14-27-10-7-16(8-11-27)31-20-13-17(30-4)5-6-18(20)22(28)24-9-12-29-3/h5-6,13,16H,7-12,14H2,1-4H3,(H,24,28).

What are the key properties of 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide?

2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 450.97 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 26406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).