ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H26N2O3 — CID 50804125

IUPACethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2c(C)cccc2C)c1C
InChIInChI=1S/C20H26N2O3/c1-6-25-20(24)19-14(4)16(15(5)21-19)10-11-17(23)22-18-12(2)8-7-9-13(18)3/h7-9,21H,6,10-11H2,1-5H3,(H,22,23)
InChIKeyVOSPZMSJZCOMCM-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.00
Rot. Bonds6

About ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 50804125) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID50804125
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2c(C)cccc2C)c1C
InChIInChI=1S/C20H26N2O3/c1-6-25-20(24)19-14(4)16(15(5)21-19)10-11-17(23)22-18-12(2)8-7-9-13(18)3/h7-9,21H,6,10-11H2,1-5H3,(H,22,23)
InChIKeyVOSPZMSJZCOMCM-UHFFFAOYSA-N
XLogP4.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803779
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803925
ethyl 3,5-dimethyl-4-[3-oxo-3-(2-phenylpropylamino)propyl]-1H-pyrrole-2-carboxylate
CID 50804186
ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
CID 94082909
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393467
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784092
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 53213788
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 50804125) is ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2c(C)cccc2C)c1C.
What is the InChIKey of ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VOSPZMSJZCOMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-25-20(24)19-14(4)16(15(5)21-19)10-11-17(23)22-18-12(2)8-7-9-13(18)3/h7-9,21H,6,10-11H2,1-5H3,(H,22,23).
What are the key properties of ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50804125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).