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

C28H28N2O5 — CID 59206850

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide (PubChem CID 59206850) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
• PubChem CID: 59206850
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC[C@@H](C)O)cc1
• InChI: InChI=1S/C28H28N2O5/c1-17-3-9-22(14-23(17)19-4-6-20(7-5-19)26(32)29-15-18(2)31)30-27(33)28(11-12-28)21-8-10-24-25(13-21)35-16-34-24/h3-10,13-14,18,31H,11-12,15-16H2,1-2H3,(H,29,32)(H,30,33)/t18-/m1/s1
• InChIKey: HPNBEEVWYWMKDR-GOSISDBHSA-N
• XLogP: 4.17
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
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-[(2R)-2-hydroxypropyl]benzamide?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide (CID 59206850) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide.

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

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

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

The InChIKey is HPNBEEVWYWMKDR-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17-3-9-22(14-23(17)19-4-6-20(7-5-19)26(32)29-15-18(2)31)30-27(33)28(11-12-28)21-8-10-24-25(13-21)35-16-34-24/h3-10,13-14,18,31H,11-12,15-16H2,1-2H3,(H,29,32)(H,30,33)/t18-/m1/s1.

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide has a molecular weight of 472.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 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-[(2R)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 59206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).