5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

C29H27FN2O6 — CID 4686967

IUPAC5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C29H27FN2O6/c1-34-24-10-3-19(13-27(24)35-2)15-32(16-20-4-11-25-28(14-20)37-18-36-25)17-23-9-12-26(38-23)29(33)31-22-7-5-21(30)6-8-22/h3-14H,15-18H2,1-2H3,(H,31,33)
InChIKeyZZBKWZGINAWPTO-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.62
Rot. Bonds10

About 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (PubChem CID 4686967) has the molecular formula C29H27FN2O6 and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
PubChem CID4686967
Molecular FormulaC29H27FN2O6
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C29H27FN2O6/c1-34-24-10-3-19(13-27(24)35-2)15-32(16-20-4-11-25-28(14-20)37-18-36-25)17-23-9-12-26(38-23)29(33)31-22-7-5-21(30)6-8-22/h3-14H,15-18H2,1-2H3,(H,31,33)
InChIKeyZZBKWZGINAWPTO-UHFFFAOYSA-N
XLogP5.62
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3936054
5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42753179
5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide
CID 42751023
5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 42753681
[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42753188
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 27648507
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine
CID 127051482
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 19463936

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (CID 4686967) is 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The InChIKey is ZZBKWZGINAWPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6/c1-34-24-10-3-19(13-27(24)35-2)15-32(16-20-4-11-25-28(14-20)37-18-36-25)17-23-9-12-26(38-23)29(33)31-22-7-5-21(30)6-8-22/h3-14H,15-18H2,1-2H3,(H,31,33).
What are the key properties of 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).