3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one

C22H33NO3 — CID 70068727

IUPAC3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NC)c2)C(C)(C)C)=C1O
InChIInChI=1S/C22H33NO3/c1-7-12-22(13-8-2)19(24)17(20(25)26-22)18(21(3,4)5)15-10-9-11-16(14-15)23-6/h9-11,14,18,23-24H,7-8,12-13H2,1-6H3
InChIKeyKXMVFJWLXCAXEQ-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.57
Rot. Bonds7

About 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one

3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one (PubChem CID 70068727) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one.

Molecular Properties

Compound Name3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
PubChem CID70068727
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NC)c2)C(C)(C)C)=C1O
InChIInChI=1S/C22H33NO3/c1-7-12-22(13-8-2)19(24)17(20(25)26-22)18(21(3,4)5)15-10-9-11-16(14-15)23-6/h9-11,14,18,23-24H,7-8,12-13H2,1-6H3
InChIKeyKXMVFJWLXCAXEQ-UHFFFAOYSA-N
XLogP5.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1R)-1-(4-hydroxy-2-methyl-6-oxo-2-propyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928655
3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
CID 54691208
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928613
[3-[1-[2-(2-ethylphenyl)-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]carbamic acid
CID 70080948
N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 70080641
3-(1-amino-2,2-dimethylpropyl)-N-methylaniline
CID 116936648
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide
CID 54711641
3-[3-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]benzamide
CID 70069290
5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one
CID 70070457
(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928468
3-amino-N-[3-[(1R)-1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-4-sulfonamide
CID 152632899
(2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine
CID 159154287

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The IUPAC name of 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one (CID 70068727) is 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one.
What is the SMILES notation for 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The canonical SMILES for 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one is CCCC1(CCC)OC(=O)C(C(c2cccc(NC)c2)C(C)(C)C)=C1O.
What is the InChIKey of 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
The InChIKey is KXMVFJWLXCAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-7-12-22(13-8-2)19(24)17(20(25)26-22)18(21(3,4)5)15-10-9-11-16(14-15)23-6/h9-11,14,18,23-24H,7-8,12-13H2,1-6H3.
What are the key properties of 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one?
3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one has a molecular weight of 359.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-1-[3-(methylamino)phenyl]propyl]-4-hydroxy-5,5-dipropylfuran-2-one is sourced from PubChem (CID 70068727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).