(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium

C20H27N2O3+ — CID 8907689

IUPAC(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)11-22(4)12-17(23)19-13(2)18(14(3)21-19)20(24)25-5/h7-10,21H,6,11-12H2,1-5H3/p+1
InChIKeyOPIYQBLGBSOLPL-UHFFFAOYSA-O
MW343.45 g/mol
LogP1.88
Rot. Bonds7

About (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium

(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium (PubChem CID 8907689) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
PubChem CID8907689
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Name(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)11-22(4)12-17(23)19-13(2)18(14(3)21-19)20(24)25-5/h7-10,21H,6,11-12H2,1-5H3/p+1
InChIKeyOPIYQBLGBSOLPL-UHFFFAOYSA-O
XLogP1.88
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054242
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9252971
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105216
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124440
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594679
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 2,4-dimethyl-5-[(2S)-2-(4-propylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8877555

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The IUPAC name of (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium (CID 8907689) is (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium is CCc1ccc(C[NH+](C)CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The InChIKey is OPIYQBLGBSOLPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O3/c1-6-15-7-9-16(10-8-15)11-22(4)12-17(23)19-13(2)18(14(3)21-19)20(24)25-5/h7-10,21H,6,11-12H2,1-5H3/p+1.
What are the key properties of (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium has a molecular weight of 343.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8907689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).