ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate

C18H22N2O3 — CID 110653957

IUPACethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C18H22N2O3/c1-5-23-18(22)14-6-8-15(9-7-14)19-11-17(21)16-10-12(2)20(4)13(16)3/h6-10,19H,5,11H2,1-4H3
InChIKeyOFQGJMOYUBFWIJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds6

About ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate

ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate (PubChem CID 110653957) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
PubChem CID110653957
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C18H22N2O3/c1-5-23-18(22)14-6-8-15(9-7-14)19-11-17(21)16-10-12(2)20(4)13(16)3/h6-10,19H,5,11H2,1-4H3
InChIKeyOFQGJMOYUBFWIJ-UHFFFAOYSA-N
XLogP3.11
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653963
2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653953
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
2-(propylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653820
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
ethyl 4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzoate
CID 109007993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate (CID 110653957) is ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)c2cc(C)n(C)c2C)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate?
The InChIKey is OFQGJMOYUBFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-23-18(22)14-6-8-15(9-7-14)19-11-17(21)16-10-12(2)20(4)13(16)3/h6-10,19H,5,11H2,1-4H3.
What are the key properties of ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate?
ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate is sourced from PubChem (CID 110653957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).