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

C19H22N2O3 — CID 110654483

IUPACmethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C19H22N2O3/c1-12-10-16(13(2)21(12)14-8-9-14)18(22)11-20-17-7-5-4-6-15(17)19(23)24-3/h4-7,10,14,20H,8-9,11H2,1-3H3
InChIKeyBANUISPOJZSVHR-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.52
Rot. Bonds6

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

methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110654483) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110654483
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C19H22N2O3/c1-12-10-16(13(2)21(12)14-8-9-14)18(22)11-20-17-7-5-4-6-15(17)19(23)24-3/h4-7,10,14,20H,8-9,11H2,1-3H3
InChIKeyBANUISPOJZSVHR-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

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Related Compounds

ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654524
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
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
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 110654442
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
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110654483) is methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is BANUISPOJZSVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-10-16(13(2)21(12)14-8-9-14)18(22)11-20-17-7-5-4-6-15(17)19(23)24-3/h4-7,10,14,20H,8-9,11H2,1-3H3.
What are the key properties of methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
methyl 2-[[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 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110654483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).