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

C29H34N2O7 — CID 42773117

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide (PubChem CID 42773117) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide
• PubChem CID: 42773117
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C29H34N2O7/c1-4-35-15-7-14-30(29(33)24-8-5-6-9-25(24)34-3)19-28(32)31(18-23-12-10-21(2)38-23)17-22-11-13-26-27(16-22)37-20-36-26/h5-6,8-13,16H,4,7,14-15,17-20H2,1-3H3
• InChIKey: XYGXNUHRVWFLFZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 90.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(3-ethoxypropyl)-2-methoxybenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide (CID 42773117) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide is CCOCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1)C(=O)c1ccccc1OC.

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

The InChIKey is XYGXNUHRVWFLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-4-35-15-7-14-30(29(33)24-8-5-6-9-25(24)34-3)19-28(32)31(18-23-12-10-21(2)38-23)17-22-11-13-26-27(16-22)37-20-36-26/h5-6,8-13,16H,4,7,14-15,17-20H2,1-3H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methoxybenzamide has a molecular weight of 522.60 g/mol, XLogP of 4.42, 13 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-(3-ethoxypropyl)-2-methoxybenzamide is sourced from PubChem (CID 42773117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).