N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

C25H29N3O6 — CID 4223955

About N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4223955) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4223955
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O6/c1-26-10-3-6-20(26)15-28(16-21-7-4-13-32-21)24(29)17-27(11-5-12-31-2)25(30)19-8-9-22-23(14-19)34-18-33-22/h3-4,6-10,13-14H,5,11-12,15-18H2,1-2H3
• InChIKey: PNJYLDQSOAMIPB-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 86.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.05
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-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 4223955) is N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is PNJYLDQSOAMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-26-10-3-6-20(26)15-28(16-21-7-4-13-32-21)24(29)17-27(11-5-12-31-2)25(30)19-8-9-22-23(14-19)34-18-33-22/h3-4,6-10,13-14H,5,11-12,15-18H2,1-2H3.

What are the key properties of N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4223955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).