3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate

C23H25NO5 — CID 26415345

IUPAC3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate
SMILESCOc1ccc(CC[NH2+]Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)cc1OC
InChIInChI=1S/C23H25NO5/c1-15-18(5-4-6-19(15)23(25)26)20-10-8-17(29-20)14-24-12-11-16-7-9-21(27-2)22(13-16)28-3/h4-10,13,24H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyBUQJMXDNLLMWBA-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.94
Rot. Bonds9

About 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate

3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate (PubChem CID 26415345) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Name3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate
PubChem CID26415345
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate
SMILESCOc1ccc(CC[NH2+]Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)cc1OC
InChIInChI=1S/C23H25NO5/c1-15-18(5-4-6-19(15)23(25)26)20-10-8-17(29-20)14-24-12-11-16-7-9-21(27-2)22(13-16)28-3/h4-10,13,24H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyBUQJMXDNLLMWBA-UHFFFAOYSA-N
XLogP1.94
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617227
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
CID 28830380
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 9404529
2-(3,4-dimethoxyphenyl)-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 4723460
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
2-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 100510766
2-(3,4-dimethoxyphenyl)ethyl-(thiophen-3-ylmethyl)azanium
CID 7263987
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate (CID 26415345) is 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate is COc1ccc(CC[NH2+]Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)cc1OC.
What is the InChIKey of 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate?
The InChIKey is BUQJMXDNLLMWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-18(5-4-6-19(15)23(25)26)20-10-8-17(29-20)14-24-12-11-16-7-9-21(27-2)22(13-16)28-3/h4-10,13,24H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate?
3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 395.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 26415345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).