[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C17H18N2O6 — CID 9385448

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C17H18N2O6/c1-10(20)11-6-14(18-8-11)17(22)25-9-16(21)19-13-7-12(23-2)4-5-15(13)24-3/h4-8,18H,9H2,1-3H3,(H,19,21)
InChIKeyGTIRLFVSUMRMFA-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.03
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385448) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385448
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C17H18N2O6/c1-10(20)11-6-14(18-8-11)17(22)25-9-16(21)19-13-7-12(23-2)4-5-15(13)24-3/h4-8,18H,9H2,1-3H3,(H,19,21)
InChIKeyGTIRLFVSUMRMFA-UHFFFAOYSA-N
XLogP2.03
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539686
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501283
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385448) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is GTIRLFVSUMRMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10(20)11-6-14(18-8-11)17(22)25-9-16(21)19-13-7-12(23-2)4-5-15(13)24-3/h4-8,18H,9H2,1-3H3,(H,19,21).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).