methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

C19H22N2O3 — CID 110654484

IUPACmethyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C19H22N2O3/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-6-4-5-14(10-15)19(23)24-3/h4-6,9-10,16,20H,7-8,11H2,1-3H3
InChIKeyAOVHWGAURKYJLP-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.52
Rot. Bonds6

About methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110654484) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110654484
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C19H22N2O3/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-6-4-5-14(10-15)19(23)24-3/h4-6,9-10,16,20H,7-8,11H2,1-3H3
InChIKeyAOVHWGAURKYJLP-UHFFFAOYSA-N
XLogP3.52
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308
methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655164
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-difluoroanilino)ethanone
CID 110654529
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654526
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 110654442
2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654524
2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110654484) is methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)c2cc(C)n(C3CC3)c2C)c1.
What is the InChIKey of methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is AOVHWGAURKYJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-6-4-5-14(10-15)19(23)24-3/h4-6,9-10,16,20H,7-8,11H2,1-3H3.
What are the key properties of methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110654484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).