[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C22H24N2O4 — CID 8731634

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C22H24N2O4/c1-14-8-15(2)10-18(9-14)23-21(25)13-28-22(26)20-11-16(3)24(17(20)4)12-19-6-5-7-27-19/h5-11H,12-13H2,1-4H3,(H,23,25)
InChIKeyZVVNGVCNARMGLO-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.16
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8731634) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8731634
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C22H24N2O4/c1-14-8-15(2)10-18(9-14)23-21(25)13-28-22(26)20-11-16(3)24(17(20)4)12-19-6-5-7-27-19/h5-11H,12-13H2,1-4H3,(H,23,25)
InChIKeyZVVNGVCNARMGLO-UHFFFAOYSA-N
XLogP4.16
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731544
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731638
[2-(3-nitroanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731690
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731572
[2-(2-cyanoanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731588
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55403360
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731706
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732198
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732435
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654151
(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8731634) is [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccco3)c2C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZVVNGVCNARMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-8-15(2)10-18(9-14)23-21(25)13-28-22(26)20-11-16(3)24(17(20)4)12-19-6-5-7-27-19/h5-11H,12-13H2,1-4H3,(H,23,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8731634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).