[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H23N3O4 — CID 7554022

IUPAC[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C19H23N3O4/c1-13-7-8-14(2)15(10-13)20-17(23)11-22(4)18(24)12-26-19(25)16-6-5-9-21(16)3/h5-10H,11-12H2,1-4H3,(H,20,23)
InChIKeyYYUNRIAOXPLMJJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.90
Rot. Bonds6

About [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7554022) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7554022
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C19H23N3O4/c1-13-7-8-14(2)15(10-13)20-17(23)11-22(4)18(24)12-26-19(25)16-6-5-9-21(16)3/h5-10H,11-12H2,1-4H3,(H,20,23)
InChIKeyYYUNRIAOXPLMJJ-UHFFFAOYSA-N
XLogP1.90
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817263
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7861654
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569068
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010013
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284489
[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886433
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7622965
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544303
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
CID 4222600

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7554022) is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cccn2C)c1.
What is the InChIKey of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is YYUNRIAOXPLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-7-8-14(2)15(10-13)20-17(23)11-22(4)18(24)12-26-19(25)16-6-5-9-21(16)3/h5-10H,11-12H2,1-4H3,(H,20,23).
What are the key properties of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7554022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).