[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C21H26N2O3 — CID 55423226

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C21H26N2O3/c1-12-7-6-8-13(2)19(12)22-20(24)16(5)26-21(25)18-11-14(3)23(15(18)4)17-9-10-17/h6-8,11,16-17H,9-10H2,1-5H3,(H,22,24)
InChIKeyKTIZVXLXNSCHRS-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.24
Rot. Bonds5

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 55423226) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID55423226
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C21H26N2O3/c1-12-7-6-8-13(2)19(12)22-20(24)16(5)26-21(25)18-11-14(3)23(15(18)4)17-9-10-17/h6-8,11,16-17H,9-10H2,1-5H3,(H,22,24)
InChIKeyKTIZVXLXNSCHRS-UHFFFAOYSA-N
XLogP4.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062793
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062697
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308234
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062688
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 18224843
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062723
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062676
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672766
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062786
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672763
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672941

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 55423226) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KTIZVXLXNSCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-12-7-6-8-13(2)19(12)22-20(24)16(5)26-21(25)18-11-14(3)23(15(18)4)17-9-10-17/h6-8,11,16-17H,9-10H2,1-5H3,(H,22,24).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 55423226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).