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

C20H26N2O3 — CID 110654308

IUPACmethyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1
InChIInChI=1S/C20H26N2O3/c1-13-10-17(14(2)22(13)20(3,4)5)18(23)12-21-16-9-7-8-15(11-16)19(24)25-6/h7-11,21H,12H2,1-6H3
InChIKeyOHOUYVJAVKUOBJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.94
Rot. Bonds5

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

methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110654308) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110654308
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1
InChIInChI=1S/C20H26N2O3/c1-13-10-17(14(2)22(13)20(3,4)5)18(23)12-21-16-9-7-8-15(11-16)19(24)25-6/h7-11,21H,12H2,1-6H3
InChIKeyOHOUYVJAVKUOBJ-UHFFFAOYSA-N
XLogP3.94
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 110654331
2-(3-bromo-4-methylanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654288
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-propan-2-ylanilino)ethanone
CID 110654271
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
2-(2-bromoanilino)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654321
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxy-5-methylanilino)ethanone
CID 110654294
2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654799
methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655289
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110654308) is methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)c2cc(C)n(C(C)(C)C)c2C)c1.
What is the InChIKey of methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is OHOUYVJAVKUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-10-17(14(2)22(13)20(3,4)5)18(23)12-21-16-9-7-8-15(11-16)19(24)25-6/h7-11,21H,12H2,1-6H3.
What are the key properties of methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 342.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110654308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).