4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide

C32H36N2O5 — CID 59506663

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide (PubChem CID 59506663) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide
• PubChem CID: 59506663
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)[C@H](CO)C(C)(C)C)cc1
• InChI: InChI=1S/C32H36N2O5/c1-20-6-12-24(33-30(37)32(14-15-32)23-11-13-26-27(16-23)39-19-38-26)17-25(20)21-7-9-22(10-8-21)29(36)34(5)28(18-35)31(2,3)4/h6-13,16-17,28,35H,14-15,18-19H2,1-5H3,(H,33,37)/t28-/m1/s1
• InChIKey: YOCKXHOZNKCSMZ-MUUNZHRXSA-N
• XLogP: 5.54
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide (CID 59506663) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)[C@H](CO)C(C)(C)C)cc1.

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide?

The InChIKey is YOCKXHOZNKCSMZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-20-6-12-24(33-30(37)32(14-15-32)23-11-13-26-27(16-23)39-19-38-26)17-25(20)21-7-9-22(10-8-21)29(36)34(5)28(18-35)31(2,3)4/h6-13,16-17,28,35H,14-15,18-19H2,1-5H3,(H,33,37)/t28-/m1/s1.

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide has a molecular weight of 528.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 59506663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).