benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

C29H35NO4 — CID 174298684

IUPACbenzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESCC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H29NO2.C7H6O2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;8-7(9)6-4-2-1-3-5-6/h2-10,17,19,22,24-25H,11-16H2,1H3;1-5H,(H,8,9)
InChIKeyTYUGTKQOLBBING-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.40
Rot. Bonds7

About benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (PubChem CID 174298684) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.

Molecular Properties

Compound Namebenzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
PubChem CID174298684
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Namebenzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
SMILESCC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H29NO2.C7H6O2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;8-7(9)6-4-2-1-3-5-6/h2-10,17,19,22,24-25H,11-16H2,1H3;1-5H,(H,8,9)
InChIKeyTYUGTKQOLBBING-UHFFFAOYSA-N
XLogP5.40
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988
4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 54452622
4-[(1S)-4-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylbutyl]phenol
CID 56974173
4-[(2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
CID 138753340
3-(4-benzylpiperidin-1-yl)-2-methylpropanoic acid
CID 43538761
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methyl-1-phenylpropan-1-ol
CID 62617802
3-(4-benzylpiperidin-1-yl)-2-methylpropanehydrazide
CID 63573249
(1R,2R)-1-[4-(benzhydrylideneamino)phenyl]-2-(4-benzylpiperidin-1-yl)propan-1-ol
CID 45258806
4-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-2-ol
CID 66455203
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
(2S)-3-(4-benzylpiperidin-1-yl)-2-methyl-1-(4-phenylmethoxyphenyl)propan-1-one;(2S)-2-hydroxy-2-phenylacetic acid
CID 159832849

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The IUPAC name of benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol (CID 174298684) is benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol.
What is the SMILES notation for benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The canonical SMILES for benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
The InChIKey is TYUGTKQOLBBING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.C7H6O2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;8-7(9)6-4-2-1-3-5-6/h2-10,17,19,22,24-25H,11-16H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol?
benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol has a molecular weight of 461.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-[3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol is sourced from PubChem (CID 174298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).