1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide

C27H27NO3 — CID 59206330

About 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59206330) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 59206330
• Molecular Formula: C27H27NO3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cccc1-c1cccc(C(C)C)c1
• InChI: InChI=1S/C27H27NO3/c1-17(2)19-6-4-7-20(14-19)22-8-5-9-23(18(22)3)28-26(29)27(12-13-27)21-10-11-24-25(15-21)31-16-30-24/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,29)
• InChIKey: SQSGTGXKDPKCRY-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide (CID 59206330) is 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide is Cc1c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cccc1-c1cccc(C(C)C)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is SQSGTGXKDPKCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-17(2)19-6-4-7-20(14-19)22-8-5-9-23(18(22)3)28-26(29)27(12-13-27)21-10-11-24-25(15-21)31-16-30-24/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).