ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

C23H30N2O3 — CID 110655177

IUPACethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C23H30N2O3/c1-4-28-23(27)19-12-8-9-13-21(19)24-15-22(26)20-14-16(2)25(17(20)3)18-10-6-5-7-11-18/h8-9,12-14,18,24H,4-7,10-11,15H2,1-3H3
InChIKeyVKYPHLBMAKQKMM-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.08
Rot. Bonds7

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

ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110655177) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110655177
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nameethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CCCCC2)c1C
InChIInChI=1S/C23H30N2O3/c1-4-28-23(27)19-12-8-9-13-21(19)24-15-22(26)20-14-16(2)25(17(20)3)18-10-6-5-7-11-18/h8-9,12-14,18,24H,4-7,10-11,15H2,1-3H3
InChIKeyVKYPHLBMAKQKMM-UHFFFAOYSA-N
XLogP5.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654524
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655164
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
2-(4-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654645
2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110655177) is ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccccc1NCC(=O)c1cc(C)n(C2CCCCC2)c1C.
What is the InChIKey of ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is VKYPHLBMAKQKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-4-28-23(27)19-12-8-9-13-21(19)24-15-22(26)20-14-16(2)25(17(20)3)18-10-6-5-7-11-18/h8-9,12-14,18,24H,4-7,10-11,15H2,1-3H3.
What are the key properties of ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110655177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).