2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium

C24H28NO5+ — CID 8617227

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCCOC(=O)c1ccc(-c2ccc(C[NH2+]CCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C24H27NO5/c1-4-29-24(26)19-8-6-18(7-9-19)21-12-10-20(30-21)16-25-14-13-17-5-11-22(27-2)23(15-17)28-3/h5-12,15,25H,4,13-14,16H2,1-3H3/p+1
InChIKeyMKEOJELKHUTDDK-UHFFFAOYSA-O
MW410.49 g/mol
LogP3.45
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium (PubChem CID 8617227) has the molecular formula C24H28NO5+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
PubChem CID8617227
Molecular FormulaC24H28NO5+
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
SMILESCCOC(=O)c1ccc(-c2ccc(C[NH2+]CCc3ccc(OC)c(OC)c3)o2)cc1
InChIInChI=1S/C24H27NO5/c1-4-29-24(26)19-8-6-18(7-9-19)21-12-10-20(30-21)16-25-14-13-17-5-11-22(27-2)23(15-17)28-3/h5-12,15,25H,4,13-14,16H2,1-3H3/p+1
InChIKeyMKEOJELKHUTDDK-UHFFFAOYSA-O
XLogP3.45
TPSA74.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.45
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

[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl-(furan-2-ylmethyl)azanium
CID 8617875
3-[5-[[2-(3,4-dimethoxyphenyl)ethylazaniumyl]methyl]furan-2-yl]-2-methylbenzoate
CID 26415345
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
ethyl 4-(5-carbonochloridoylfuran-2-yl)benzoate
CID 3131522
[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide
CID 27286046
[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl-propylazanium
CID 7425255
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331166

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium (CID 8617227) is 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium is CCOC(=O)c1ccc(-c2ccc(C[NH2+]CCc3ccc(OC)c(OC)c3)o2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium?
The InChIKey is MKEOJELKHUTDDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27NO5/c1-4-29-24(26)19-8-6-18(7-9-19)21-12-10-20(30-21)16-25-14-13-17-5-11-22(27-2)23(15-17)28-3/h5-12,15,25H,4,13-14,16H2,1-3H3/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium has a molecular weight of 410.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 8617227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).