N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide

C36H56N2O5 — CID 118974774

About N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide (PubChem CID 118974774) has the molecular formula C36H56N2O5 and a molecular weight of 596.85 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide
• PubChem CID: 118974774
• Molecular Formula: C36H56N2O5
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.42
• IUPAC Name: N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide
• SMILES: CCCC(OC)c1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)[C@H](CC)C(C)(C)C)cc1CCOC(C)(C)C(C)(C)O
• InChI: InChI=1S/C36H56N2O5/c1-13-15-30(42-12)29-17-16-27(23-26(29)18-19-43-36(10,11)35(8,9)41)32(39)37-38(31(14-2)34(5,6)7)33(40)28-21-24(3)20-25(4)22-28/h16-17,20-23,30-31,41H,13-15,18-19H2,1-12H3,(H,37,39)/t30?,31-/m1/s1
• InChIKey: URYIONRVSHNNFI-NLIBRCFJSA-N
• XLogP: 7.51
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide?

The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide (CID 118974774) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide.

What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide?

The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide is CCCC(OC)c1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)[C@H](CC)C(C)(C)C)cc1CCOC(C)(C)C(C)(C)O.

What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide?

The InChIKey is URYIONRVSHNNFI-NLIBRCFJSA-N. The full InChI is InChI=1S/C36H56N2O5/c1-13-15-30(42-12)29-17-16-27(23-26(29)18-19-43-36(10,11)35(8,9)41)32(39)37-38(31(14-2)34(5,6)7)33(40)28-21-24(3)20-25(4)22-28/h16-17,20-23,30-31,41H,13-15,18-19H2,1-12H3,(H,37,39)/t30?,31-/m1/s1.

What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide?

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide has a molecular weight of 596.85 g/mol, XLogP of 7.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl]-4-(1-methoxybutyl)benzohydrazide is sourced from PubChem (CID 118974774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).