[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C19H22N2O5 — CID 8678848

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C
InChIInChI=1S/C19H22N2O5/c1-4-21-12(2)9-16(13(21)3)17(22)10-26-19(24)14-5-7-15(8-6-14)25-11-18(20)23/h5-9H,4,10-11H2,1-3H3,(H2,20,23)
InChIKeyIPCBCALHILUCDV-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.03
Rot. Bonds8

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678848) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678848
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C
InChIInChI=1S/C19H22N2O5/c1-4-21-12(2)9-16(13(21)3)17(22)10-26-19(24)14-5-7-15(8-6-14)25-11-18(20)23/h5-9H,4,10-11H2,1-3H3,(H2,20,23)
InChIKeyIPCBCALHILUCDV-UHFFFAOYSA-N
XLogP2.03
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988584
2-(4-acetylphenoxy)-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 112781190
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678848) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is CCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is IPCBCALHILUCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-21-12(2)9-16(13(21)3)17(22)10-26-19(24)14-5-7-15(8-6-14)25-11-18(20)23/h5-9H,4,10-11H2,1-3H3,(H2,20,23).
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 358.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).