4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide

C32H35N3O5 — CID 59207036

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 59207036) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 59207036
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCCN2CCOCC2)cc1
• InChI: InChI=1S/C32H35N3O5/c1-22-3-9-26(34-31(37)32(11-12-32)25-8-10-28-29(19-25)40-21-39-28)20-27(22)23-4-6-24(7-5-23)30(36)33-13-2-14-35-15-17-38-18-16-35/h3-10,19-20H,2,11-18,21H2,1H3,(H,33,36)(H,34,37)
• InChIKey: HZFCMERUXXDGTH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 59207036) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCCN2CCOCC2)cc1.

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is HZFCMERUXXDGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-22-3-9-26(34-31(37)32(11-12-32)25-8-10-28-29(19-25)40-21-39-28)20-27(22)23-4-6-24(7-5-23)30(36)33-13-2-14-35-15-17-38-18-16-35/h3-10,19-20H,2,11-18,21H2,1H3,(H,33,36)(H,34,37).

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 59207036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).