3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol

C21H29NOS — CID 10066053

IUPAC3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C21H29NOS/c1-17-16-22(12-4-3-9-20-10-6-14-24-20)13-11-21(17,2)18-7-5-8-19(23)15-18/h5-8,10,14-15,17,23H,3-4,9,11-13,16H2,1-2H3/t17-,21+/m0/s1
InChIKeyPXERKRHOUYBZAC-LAUBAEHRSA-N
MW343.54 g/mol
LogP5.08
Rot. Bonds6

About 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol

3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol (PubChem CID 10066053) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol
PubChem CID10066053
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol
SMILESC[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C21H29NOS/c1-17-16-22(12-4-3-9-20-10-6-14-24-20)13-11-21(17,2)18-7-5-8-19(23)15-18/h5-8,10,14-15,17,23H,3-4,9,11-13,16H2,1-2H3/t17-,21+/m0/s1
InChIKeyPXERKRHOUYBZAC-LAUBAEHRSA-N
XLogP5.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol with MolForge

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Related Compounds

Rotigotine
CID 59227
5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthalenol
CID 57537
N 0734
CID 128054
7-[Propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10041417
3-[(7R,8R,9aR)-7,8-dimethyl-2-(thiophen-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094388
3-[3,4-Dimethyl-1-(3-thiophen-3-yl-propyl)-piperidin-4-yl]-phenol
CID 9818871
3-[3,4-Dimethyl-1-(3-thiophen-2-yl-propyl)-piperidin-4-yl]-phenol
CID 9840453
3-[1-(3-Hydroxy-3-thiophen-2-yl-propyl)-3,4-dimethyl-piperidin-4-yl]-phenol
CID 10337639
3-[(7R,8R,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094389
5-Methyl-4-propan-2-yl-2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 9503594
3-[4-(3-Hydroxy-phenyl)-3,4-dimethyl-piperidin-1-yl]-1-thiophen-2-yl-propan-1-one
CID 10337516
3-[3,4-Dimethyl-1-(2-thiophen-2-yl-ethyl)-piperidin-4-yl]-phenol
CID 10381008

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol (CID 10066053) is 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol is C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol?
The InChIKey is PXERKRHOUYBZAC-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H29NOS/c1-17-16-22(12-4-3-9-20-10-6-14-24-20)13-11-21(17,2)18-7-5-8-19(23)15-18/h5-8,10,14-15,17,23H,3-4,9,11-13,16H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol?
3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol has a molecular weight of 343.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-1-(4-thiophen-2-ylbutyl)piperidin-4-yl]phenol is sourced from PubChem (CID 10066053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).