N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide

C26H28N2O4 — CID 46286295

About N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide (PubChem CID 46286295) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide
• PubChem CID: 46286295
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide
• SMILES: COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)c2cccc(N(C)C)c2)cc1
• InChI: InChI=1S/C26H28N2O4/c1-28(2)22-6-4-5-20(16-22)26(29)27-21(13-18-7-10-23(30-3)11-8-18)14-19-9-12-24-25(15-19)32-17-31-24/h4-12,15-16,21H,13-14,17H2,1-3H3,(H,27,29)
• InChIKey: MPVTUHAWOUZXGP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide (CID 46286295) is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide is COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)c2cccc(N(C)C)c2)cc1.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide?

The InChIKey is MPVTUHAWOUZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-28(2)22-6-4-5-20(16-22)26(29)27-21(13-18-7-10-23(30-3)11-8-18)14-19-9-12-24-25(15-19)32-17-31-24/h4-12,15-16,21H,13-14,17H2,1-3H3,(H,27,29).

What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide?

N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide has a molecular weight of 432.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 46286295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).