N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide

C30H34N2O8 — CID 3191332

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide (PubChem CID 3191332) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
• PubChem CID: 3191332
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc(OC)c1OC
• InChI: InChI=1S/C30H34N2O8/c1-35-25-16-19(17-26(36-2)28(25)37-3)27(29(33)31-20-8-5-4-6-9-20)32(30(34)23-10-7-13-38-23)21-11-12-22-24(18-21)40-15-14-39-22/h7,10-13,16-18,20,27H,4-6,8-9,14-15H2,1-3H3,(H,31,33)
• InChIKey: RROSJAQEPFWUNT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 108.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?

The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide (CID 3191332) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCCO3)cc(OC)c1OC.

What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?

The InChIKey is RROSJAQEPFWUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-35-25-16-19(17-26(36-2)28(25)37-3)27(29(33)31-20-8-5-4-6-9-20)32(30(34)23-10-7-13-38-23)21-11-12-22-24(18-21)40-15-14-39-22/h7,10-13,16-18,20,27H,4-6,8-9,14-15H2,1-3H3,(H,31,33).

What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide?

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide is sourced from PubChem (CID 3191332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).