N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C28H33N3O7 — CID 5061295

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5061295) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 5061295
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C28H33N3O7/c1-5-12-30(28(33)29-23-10-9-21(34-3)14-25(23)35-4)17-27(32)31(16-22-8-6-19(2)38-22)15-20-7-11-24-26(13-20)37-18-36-24/h6-11,13-14H,5,12,15-18H2,1-4H3,(H,29,33)
• InChIKey: PQGFQWDSNUHBER-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 102.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5061295) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)Nc1ccc(OC)cc1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is PQGFQWDSNUHBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-5-12-30(28(33)29-23-10-9-21(34-3)14-25(23)35-4)17-27(32)31(16-22-8-6-19(2)38-22)15-20-7-11-24-26(13-20)37-18-36-24/h6-11,13-14H,5,12,15-18H2,1-4H3,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 523.59 g/mol, XLogP of 4.81, 11 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-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5061295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).