ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate

C17H22N2O2 — CID 53213788

IUPACethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(C)c2)c1C
InChIInChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(3)15(13(4)19-16)10-18-14-8-6-7-11(2)9-14/h6-9,18-19H,5,10H2,1-4H3
InChIKeyMNEOLNJOTKWLGD-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.73
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 53213788) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID53213788
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(C)c2)c1C
InChIInChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(3)15(13(4)19-16)10-18-14-8-6-7-11(2)9-14/h6-9,18-19H,5,10H2,1-4H3
InChIKeyMNEOLNJOTKWLGD-UHFFFAOYSA-N
XLogP3.73
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
2-O-ethyl 4-O-[2-(3-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278728
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059225
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 53213788) is ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CNc2cccc(C)c2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MNEOLNJOTKWLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-21-17(20)16-12(3)15(13(4)19-16)10-18-14-8-6-7-11(2)9-14/h6-9,18-19H,5,10H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53213788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).