N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide

C28H30N2O7 — CID 5034674

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide (PubChem CID 5034674) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide
• PubChem CID: 5034674
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)C2CC2)c(OC)c1
• InChI: InChI=1S/C28H30N2O7/c1-18-4-8-22(37-18)15-29(14-19-5-11-24-26(12-19)36-17-35-24)27(31)16-30(20-6-7-20)28(32)23-10-9-21(33-2)13-25(23)34-3/h4-5,8-13,20H,6-7,14-17H2,1-3H3
• InChIKey: IXUARVQJZQFNFI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 90.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2,4-dimethoxybenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide (CID 5034674) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide is COc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)C2CC2)c(OC)c1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide?

The InChIKey is IXUARVQJZQFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-18-4-8-22(37-18)15-29(14-19-5-11-24-26(12-19)36-17-35-24)27(31)16-30(20-6-7-20)28(32)23-10-9-21(33-2)13-25(23)34-3/h4-5,8-13,20H,6-7,14-17H2,1-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2,4-dimethoxybenzamide has a molecular weight of 506.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-2,4-dimethoxybenzamide is sourced from PubChem (CID 5034674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).