N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C30H32N2O7 — CID 98097994

About N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 98097994) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 98097994
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1
• InChI: InChI=1S/C30H32N2O7/c1-3-36-22-13-11-20(12-14-22)28(29(34)31-21-8-5-4-6-9-21)32(30(35)25-10-7-15-37-25)24-17-27-26(38-18-39-27)16-23(24)19(2)33/h7,10-17,21,28H,3-6,8-9,18H2,1-2H3,(H,31,34)/t28-/m1/s1
• InChIKey: NTXSIZUVESKHLE-MUUNZHRXSA-N
• XLogP: 5.45
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 98097994) is N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1.

What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is NTXSIZUVESKHLE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-3-36-22-13-11-20(12-14-22)28(29(34)31-21-8-5-4-6-9-21)32(30(35)25-10-7-15-37-25)24-17-27-26(38-18-39-27)16-23(24)19(2)33/h7,10-17,21,28H,3-6,8-9,18H2,1-2H3,(H,31,34)/t28-/m1/s1.

What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 98097994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).