3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol

C23H31NO — CID 10382459

IUPAC3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C23H31NO/c1-19-18-24(15-7-6-11-20-9-4-3-5-10-20)16-14-23(19,2)21-12-8-13-22(25)17-21/h3-5,8-10,12-13,17,19,25H,6-7,11,14-16,18H2,1-2H3/t19-,23+/m0/s1
InChIKeyKUHRKDRJGGTHKQ-WMZHIEFXSA-N
MW337.51 g/mol
LogP5.01
Rot. Bonds6

About 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol (PubChem CID 10382459) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
PubChem CID10382459
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C23H31NO/c1-19-18-24(15-7-6-11-20-9-4-3-5-10-20)16-14-23(19,2)21-12-8-13-22(25)17-21/h3-5,8-10,12-13,17,19,25H,6-7,11,14-16,18H2,1-2H3/t19-,23+/m0/s1
InChIKeyKUHRKDRJGGTHKQ-WMZHIEFXSA-N
XLogP5.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 10338422
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-3,4-dimethyl-1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10381553
1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 10428021
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10087577
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
2-[3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl-methylamino]-3-phenylpropanoic acid
CID 57340771
3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
CID 18637219

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol (CID 10382459) is 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol is C[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol?
The InChIKey is KUHRKDRJGGTHKQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H31NO/c1-19-18-24(15-7-6-11-20-9-4-3-5-10-20)16-14-23(19,2)21-12-8-13-22(25)17-21/h3-5,8-10,12-13,17,19,25H,6-7,11,14-16,18H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol has a molecular weight of 337.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10382459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).