3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol

C22H28ClNO — CID 10338422

IUPAC3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H28ClNO/c1-17-16-24(12-5-7-18-6-3-9-20(23)14-18)13-11-22(17,2)19-8-4-10-21(25)15-19/h3-4,6,8-10,14-15,17,25H,5,7,11-13,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyBBSCFEZZINPKFM-HTAPYJJXSA-N
MW357.93 g/mol
LogP5.28
Rot. Bonds5

About 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 10338422) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID10338422
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC Name3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H28ClNO/c1-17-16-24(12-5-7-18-6-3-9-20(23)14-18)13-11-22(17,2)19-8-4-10-21(25)15-19/h3-4,6,8-10,14-15,17,25H,5,7,11-13,16H2,1-2H3/t17-,22+/m0/s1
InChIKeyBBSCFEZZINPKFM-HTAPYJJXSA-N
XLogP5.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol with MolForge

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Related Compounds

3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4R)-3,4-dimethyl-1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10381553
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
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,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
CID 18637219
3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 19735901
3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 18648607
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[(3R,4R)-3,4-dimethyl-1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]phenol
CID 10087577
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 18637263
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol (CID 10338422) is 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol is C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is BBSCFEZZINPKFM-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H28ClNO/c1-17-16-24(12-5-7-18-6-3-9-20(23)14-18)13-11-22(17,2)19-8-4-10-21(25)15-19/h3-4,6,8-10,14-15,17,25H,5,7,11-13,16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 357.93 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 10338422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).