1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide

C26H25NO4 — CID 59206486

About 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206486) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206486
• Molecular Formula: C26H25NO4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
• SMILES: CCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1CO
• InChI: InChI=1S/C26H25NO4/c1-2-17-7-9-20(14-22(17)21-6-4-3-5-18(21)15-28)27-25(29)26(11-12-26)19-8-10-23-24(13-19)31-16-30-23/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,27,29)
• InChIKey: QPNJYGVMMKKZTL-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59206486) is 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide is CCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1CO.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is QPNJYGVMMKKZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-2-17-7-9-20(14-22(17)21-6-4-3-5-18(21)15-28)27-25(29)26(11-12-26)19-8-10-23-24(13-19)31-16-30-23/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H,27,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).