ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H20N2O2 — CID 778146

IUPACethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3
InChIKeyJDDQVGQVUSCASW-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.42
Rot. Bonds5

About ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 778146) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID778146
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C
InChIInChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3
InChIKeyJDDQVGQVUSCASW-UHFFFAOYSA-N
XLogP3.42
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 53213788
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
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
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091980
ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 163198688
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50804125
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 778146) is ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CNc2ccccc2)c1C.
What is the InChIKey of ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JDDQVGQVUSCASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-20-16(19)15-11(2)14(12(3)18-15)10-17-13-8-6-5-7-9-13/h5-9,17-18H,4,10H2,1-3H3.
What are the key properties of ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 778146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).