N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide

C27H28N2O6 — CID 1058331

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide (PubChem CID 1058331) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide
• PubChem CID: 1058331
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)C2CC2)c1
• InChI: InChI=1S/C27H28N2O6/c1-18-6-10-23(35-18)15-28(14-19-7-11-24-25(12-19)34-17-33-24)26(30)16-29(21-8-9-21)27(31)20-4-3-5-22(13-20)32-2/h3-7,10-13,21H,8-9,14-17H2,1-2H3
• InChIKey: LNSWTUIOIOLJQL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 81.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide (CID 1058331) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide is COc1cccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)C2CC2)c1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide?

The InChIKey is LNSWTUIOIOLJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-18-6-10-23(35-18)15-28(14-19-7-11-24-25(12-19)34-17-33-24)26(30)16-29(21-8-9-21)27(31)20-4-3-5-22(13-20)32-2/h3-7,10-13,21H,8-9,14-17H2,1-2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide has a molecular weight of 476.53 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-methoxybenzamide is sourced from PubChem (CID 1058331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).