ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate

C23H30N2O3 — CID 20878936

IUPACethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC(C)C2)c1C
InChIInChI=1S/C23H30N2O3/c1-5-28-23(27)21-17(3)22(19-11-7-6-8-12-19)25(18(21)4)15-20(26)24-13-9-10-16(2)14-24/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyLEGSXNFHOVHDDF-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.21
Rot. Bonds5

About ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 20878936) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
PubChem CID20878936
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nameethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC(C)C2)c1C
InChIInChI=1S/C23H30N2O3/c1-5-28-23(27)21-17(3)22(19-11-7-6-8-12-19)25(18(21)4)15-20(26)24-13-9-10-16(2)14-24/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3
InChIKeyLEGSXNFHOVHDDF-UHFFFAOYSA-N
XLogP4.21
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878977
ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 6623015
ethyl 1-benzyl-3,5-dimethyl-4-(3-methylpiperidine-1-carbonyl)pyrrole-2-carboxylate
CID 43954449
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878926
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7291240
ethyl 4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 1438707
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
2-[2,5-dimethyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 53155466
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (CID 20878936) is ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC(C)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is LEGSXNFHOVHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-28-23(27)21-17(3)22(19-11-7-6-8-12-19)25(18(21)4)15-20(26)24-13-9-10-16(2)14-24/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).