[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene

C25H35NO3 — CID 174692686

IUPAC[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene
SMILESCCC(C)C(=O)ON1CCC(C)(c2cccc(O)c2)C(C)C1.Cc1ccccc1
InChIInChI=1S/C18H27NO3.C7H8/c1-5-13(2)17(21)22-19-10-9-18(4,14(3)12-19)15-7-6-8-16(20)11-15;1-7-5-3-2-4-6-7/h6-8,11,13-14,20H,5,9-10,12H2,1-4H3;2-6H,1H3
InChIKeyMEXMLGVBNYZGRX-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.49
Rot. Bonds4

About [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene

[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene (PubChem CID 174692686) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene.

Molecular Properties

Compound Name[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene
PubChem CID174692686
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene
SMILESCCC(C)C(=O)ON1CCC(C)(c2cccc(O)c2)C(C)C1.Cc1ccccc1
InChIInChI=1S/C18H27NO3.C7H8/c1-5-13(2)17(21)22-19-10-9-18(4,14(3)12-19)15-7-6-8-16(20)11-15;1-7-5-3-2-4-6-7/h6-8,11,13-14,20H,5,9-10,12H2,1-4H3;2-6H,1H3
InChIKeyMEXMLGVBNYZGRX-UHFFFAOYSA-N
XLogP5.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] propanoate
CID 174828234
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
CID 141350582
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene?
The IUPAC name of [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene (CID 174692686) is [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene.
What is the SMILES notation for [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene?
The canonical SMILES for [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene is CCC(C)C(=O)ON1CCC(C)(c2cccc(O)c2)C(C)C1.Cc1ccccc1.
What is the InChIKey of [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene?
The InChIKey is MEXMLGVBNYZGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C7H8/c1-5-13(2)17(21)22-19-10-9-18(4,14(3)12-19)15-7-6-8-16(20)11-15;1-7-5-3-2-4-6-7/h6-8,11,13-14,20H,5,9-10,12H2,1-4H3;2-6H,1H3.
What are the key properties of [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene?
[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene has a molecular weight of 397.56 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene is sourced from PubChem (CID 174692686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).