3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride

C20H28ClNOS — CID 18637219

IUPAC3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
SMILESC[C@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1.Cl
InChIInChI=1S/C20H27NOS.ClH/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17;/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3;1H/t16-,20-;/m0./s1
InChIKeyODVPGQWNXCDWOK-XXRBRTKDSA-N
MW365.97 g/mol
LogP5.11
Rot. Bonds5

About 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride

3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride (PubChem CID 18637219) has the molecular formula C20H28ClNOS and a molecular weight of 365.97 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
PubChem CID18637219
Molecular FormulaC20H28ClNOS
Molecular Weight365.97 g/mol
Exact Mass365.16
IUPAC Name3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
SMILESC[C@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1.Cl
InChIInChI=1S/C20H27NOS.ClH/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17;/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3;1H/t16-,20-;/m0./s1
InChIKeyODVPGQWNXCDWOK-XXRBRTKDSA-N
XLogP5.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride (CID 18637219) is 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride is C[C@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride?
The InChIKey is ODVPGQWNXCDWOK-XXRBRTKDSA-N. The full InChI is InChI=1S/C20H27NOS.ClH/c1-16-15-21(11-4-8-19-9-5-13-23-19)12-10-20(16,2)17-6-3-7-18(22)14-17;/h3,5-7,9,13-14,16,22H,4,8,10-12,15H2,1-2H3;1H/t16-,20-;/m0./s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride?
3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride has a molecular weight of 365.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride is sourced from PubChem (CID 18637219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).