5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide

C25H28N2O5 — CID 42753681

IUPAC5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
SMILESCOCCCNC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H28N2O5/c1-29-13-5-12-26-25(28)23-11-9-21(32-23)17-27(15-19-6-3-2-4-7-19)16-20-8-10-22-24(14-20)31-18-30-22/h2-4,6-11,14H,5,12-13,15-18H2,1H3,(H,26,28)
InChIKeySLWXWMHMDREJDC-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.98
Rot. Bonds11

About 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide

5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide (PubChem CID 42753681) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
PubChem CID42753681
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
SMILESCOCCCNC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H28N2O5/c1-29-13-5-12-26-25(28)23-11-9-21(32-23)17-27(15-19-6-3-2-4-7-19)16-20-8-10-22-24(14-20)31-18-30-22/h2-4,6-11,14H,5,12-13,15-18H2,1H3,(H,26,28)
InChIKeySLWXWMHMDREJDC-UHFFFAOYSA-N
XLogP3.98
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[benzyl-[(2-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3493325
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(4-phenylbutan-2-yl)furan-2-carboxamide
CID 3639048
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 19465699
1,3-benzodioxol-5-ylmethyl-benzyl-[[5-(propylcarbamoyl)furan-2-yl]methyl]azanium
CID 7271455
5-[[benzyl-[(2-fluorophenyl)methyl]amino]methyl]-N-propylfuran-2-carboxamide
CID 3944188
5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 4686967
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide (CID 42753681) is 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The canonical SMILES for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide is COCCCNC(=O)c1ccc(CN(Cc2ccccc2)Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide?
The InChIKey is SLWXWMHMDREJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-29-13-5-12-26-25(28)23-11-9-21(32-23)17-27(15-19-6-3-2-4-7-19)16-20-8-10-22-24(14-20)31-18-30-22/h2-4,6-11,14H,5,12-13,15-18H2,1H3,(H,26,28).
What are the key properties of 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide?
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide is sourced from PubChem (CID 42753681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).