4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide

C33H37NO4 — CID 123960442

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide (PubChem CID 123960442) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 123960442
• Molecular Formula: C33H37NO4
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide
• SMILES: CCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C33H37NO4/c1-6-24-8-7-23(18-31(35)33(15-16-33)27-13-14-29-30(19-27)38-20-37-29)17-28(24)25-9-11-26(12-10-25)32(36)34(21(2)3)22(4)5/h7-14,17,19,21-22H,6,15-16,18,20H2,1-5H3
• InChIKey: RLEGVFZINSVVNA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide (CID 123960442) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide is CCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C(C)C)C(C)C)cc1.

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide?

The InChIKey is RLEGVFZINSVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-6-24-8-7-23(18-31(35)33(15-16-33)27-13-14-29-30(19-27)38-20-37-29)17-28(24)25-9-11-26(12-10-25)32(36)34(21(2)3)22(4)5/h7-14,17,19,21-22H,6,15-16,18,20H2,1-5H3.

What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide?

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 511.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 123960442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).