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

C21H28N2O3 — CID 6623015

IUPACethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N(CC)CC)c1C
InChIInChI=1S/C21H28N2O3/c1-6-22(7-2)18(24)14-23-16(5)19(21(25)26-8-3)15(4)20(23)17-12-10-9-11-13-17/h9-13H,6-8,14H2,1-5H3
InChIKeyCUPCNSPSIOHIGL-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.82
Rot. Bonds7

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

ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 6623015) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID6623015
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N(CC)CC)c1C
InChIInChI=1S/C21H28N2O3/c1-6-22(7-2)18(24)14-23-16(5)19(21(25)26-8-3)15(4)20(23)17-12-10-9-11-13-17/h9-13H,6-8,14H2,1-5H3
InChIKeyCUPCNSPSIOHIGL-UHFFFAOYSA-N
XLogP3.82
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(dibutylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878926
ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878930
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878996
ethyl 2,4-dimethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878936
ethyl 2,4-dimethyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
CID 20878964
ethyl 2,4-dimethyl-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenylpyrrole-3-carboxylate
CID 20878960
ethyl 1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 20878977
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-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]-5-phenylpyrrole-3-carboxylate
CID 135427974
2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
CID 15877242

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (CID 6623015) is ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is CUPCNSPSIOHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-22(7-2)18(24)14-23-16(5)19(21(25)26-8-3)15(4)20(23)17-12-10-9-11-13-17/h9-13H,6-8,14H2,1-5H3.
What are the key properties of ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(diethylamino)-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 6623015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).