N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C28H30N2O6 — CID 1469122

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 1469122) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 1469122
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1
• InChI: InChI=1S/C28H30N2O6/c1-2-33-22-12-10-20(11-13-22)26(27(31)29-21-6-3-4-7-21)30(28(32)24-8-5-15-34-24)17-19-9-14-23-25(16-19)36-18-35-23/h5,8-16,21,26H,2-4,6-7,17-18H2,1H3,(H,29,31)/t26-/m1/s1
• InChIKey: ODVRPATYMMNOLW-AREMUKBSSA-N
• XLogP: 4.85
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 1469122) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is CCOc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1.

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

The InChIKey is ODVRPATYMMNOLW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-2-33-22-12-10-20(11-13-22)26(27(31)29-21-6-3-4-7-21)30(28(32)24-8-5-15-34-24)17-19-9-14-23-25(16-19)36-18-35-23/h5,8-16,21,26H,2-4,6-7,17-18H2,1H3,(H,29,31)/t26-/m1/s1.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 1469122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).