N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride

C42H46ClN7O7 — CID 161372591

About N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride

N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride (PubChem CID 161372591) has the molecular formula C42H46ClN7O7 and a molecular weight of 796.33 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride.

Molecular Properties

• Compound Name: N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride
• PubChem CID: 161372591
• Molecular Formula: C42H46ClN7O7
• Molecular Weight: 796.33 g/mol
• Exact Mass: 795.31
• IUPAC Name: N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride
• SMILES: COc1cccc(C(=O)Nc2ccc(O)c(-c3ccnn3C)c2)c1.COc1cccc(C(=O)Nc2ccc(OCC[NH+]3CCOCC3)c(-c3ccnn3C)c2)c1.[Cl-]
• InChI: InChI=1S/C24H28N4O4.C18H17N3O3.ClH/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28;1-21-16(8-9-19-21)15-11-13(6-7-17(15)22)20-18(23)12-4-3-5-14(10-12)24-2;/h3-9,16-17H,10-15H2,1-2H3,(H,26,29);3-11,22H,1-2H3,(H,20,23);1H
• InChIKey: RMSCAJDZZJTYIH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.33
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride?

The IUPAC name of N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride (CID 161372591) is N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride.

What is the SMILES notation for N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride?

The canonical SMILES for N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride is COc1cccc(C(=O)Nc2ccc(O)c(-c3ccnn3C)c2)c1.COc1cccc(C(=O)Nc2ccc(OCC[NH+]3CCOCC3)c(-c3ccnn3C)c2)c1.[Cl-].

What is the InChIKey of N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride?

The InChIKey is RMSCAJDZZJTYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C18H17N3O3.ClH/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28;1-21-16(8-9-19-21)15-11-13(6-7-17(15)22)20-18(23)12-4-3-5-14(10-12)24-2;/h3-9,16-17H,10-15H2,1-2H3,(H,26,29);3-11,22H,1-2H3,(H,20,23);1H.

What are the key properties of N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride?

N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride has a molecular weight of 796.33 g/mol, XLogP of 1.70, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride is sourced from PubChem (CID 161372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).