ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate

C22H28N2O3 — CID 20878983

IUPACethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCCC2)c1C
InChIInChI=1S/C22H28N2O3/c1-4-27-22(26)20-16(2)21(18-11-7-5-8-12-18)24(17(20)3)15-19(25)23-13-9-6-10-14-23/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3
InChIKeyNVXGWDWOWCBGTF-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 20878983) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
PubChem CID20878983
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCCC2)c1C
InChIInChI=1S/C22H28N2O3/c1-4-27-22(26)20-16(2)21(18-11-7-5-8-12-18)24(17(20)3)15-19(25)23-13-9-6-10-14-23/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3
InChIKeyNVXGWDWOWCBGTF-UHFFFAOYSA-N
XLogP3.96
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878936
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-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
ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878994
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878930
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
CID 20878960
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878996
ethyl 1-ethyl-2,4-dimethyl-5-(3-oxo-3-piperidin-1-ylpropyl)pyrrole-3-carboxylate
CID 53090669
ethyl 2,4-dimethyl-1-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]-5-phenylpyrrole-3-carboxylate
CID 135427974

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate (CID 20878983) is ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCCC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is NVXGWDWOWCBGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-27-22(26)20-16(2)21(18-11-7-5-8-12-18)24(17(20)3)15-19(25)23-13-9-6-10-14-23/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.96, 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-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).