1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole

C16H21NO2 — CID 43394734

IUPAC1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)cc1OCC
InChIInChI=1S/C16H21NO2/c1-5-18-15-10-9-14(11-16(15)19-6-2)17-12(3)7-8-13(17)4/h7-11H,5-6H2,1-4H3
InChIKeyYLCWWBWLEMROPZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.89
Rot. Bonds5

About 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole

1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole (PubChem CID 43394734) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
PubChem CID43394734
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
SMILESCCOc1ccc(-n2c(C)ccc2C)cc1OCC
InChIInChI=1S/C16H21NO2/c1-5-18-15-10-9-14(11-16(15)19-6-2)17-12(3)7-8-13(17)4/h7-11H,5-6H2,1-4H3
InChIKeyYLCWWBWLEMROPZ-UHFFFAOYSA-N
XLogP3.89
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-diethoxyphenyl)morpholine
CID 154477521
1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione
CID 2117405
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
8-(3,4-diethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739979
1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 69275411
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
ethyl 3,4-diethoxybenzoate
CID 586407
bis(3,4-diethoxyphenyl)methanone
CID 135325793
1,2-diethoxy-4-propylbenzene
CID 3995471
(3,4-diethoxyphenyl)methylazanium
CID 7019296
1-(4-ethoxy-3-methoxyphenyl)piperazine
CID 70276444
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole (CID 43394734) is 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole is CCOc1ccc(-n2c(C)ccc2C)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole?
The InChIKey is YLCWWBWLEMROPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-18-15-10-9-14(11-16(15)19-6-2)17-12(3)7-8-13(17)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole?
1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole has a molecular weight of 259.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 43394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).