N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C28H30N2O7 — CID 25311435

About N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 25311435) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 25311435
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C28H30N2O7/c1-33-21-12-10-18(15-24(21)34-2)26(27(31)29-19-7-4-3-5-8-19)30(28(32)23-9-6-14-35-23)20-11-13-22-25(16-20)37-17-36-22/h6,9-16,19,26H,3-5,7-8,17H2,1-2H3,(H,29,31)/t26-/m0/s1
• InChIKey: ZLNHQVLUGJDFEA-SANMLTNESA-N
• XLogP: 4.86
• TPSA: 99.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 25311435) is N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC.

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

The InChIKey is ZLNHQVLUGJDFEA-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N2O7/c1-33-21-12-10-18(15-24(21)34-2)26(27(31)29-19-7-4-3-5-8-19)30(28(32)23-9-6-14-35-23)20-11-13-22-25(16-20)37-17-36-22/h6,9-16,19,26H,3-5,7-8,17H2,1-2H3,(H,29,31)/t26-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25311435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).