3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol

C33H52N2O4 — CID 69470017

IUPAC3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol
SMILESCOCCCC(O)(c1ccccc1)C1CCCNC1.COCCCCOC(c1ccccc1)C1CCCNC1
InChIInChI=1S/C17H27NO2.C16H25NO2/c1-19-12-5-6-13-20-17(15-8-3-2-4-9-15)16-10-7-11-18-14-16;1-19-12-6-10-16(18,14-7-3-2-4-8-14)15-9-5-11-17-13-15/h2-4,8-9,16-18H,5-7,10-14H2,1H3;2-4,7-8,15,17-18H,5-6,9-13H2,1H3
InChIKeyUUOFCTXKTSCFPA-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.47
Rot. Bonds14

About 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol

3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol (PubChem CID 69470017) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol.

Molecular Properties

Compound Name3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol
PubChem CID69470017
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol
SMILESCOCCCC(O)(c1ccccc1)C1CCCNC1.COCCCCOC(c1ccccc1)C1CCCNC1
InChIInChI=1S/C17H27NO2.C16H25NO2/c1-19-12-5-6-13-20-17(15-8-3-2-4-9-15)16-10-7-11-18-14-16;1-19-12-6-10-16(18,14-7-3-2-4-8-14)15-9-5-11-17-13-15/h2-4,8-9,16-18H,5-7,10-14H2,1H3;2-4,7-8,15,17-18H,5-6,9-13H2,1H3
InChIKeyUUOFCTXKTSCFPA-UHFFFAOYSA-N
XLogP5.47
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(R)-2-cyclopropylethoxy(phenyl)methyl]piperidine;(2S)-2-[(1S)-5-methoxy-1-phenylpentyl]morpholine;(1S)-4-methoxy-1-phenyl-1-[(3R)-piperidin-3-yl]butan-1-ol
CID 157458610
(3R)-3-[3-ethoxypropoxy(phenyl)methyl]piperidine
CID 67190399
(1S)-1-(3-ethylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67188318
(3R)-3-[2-cyclopropylethoxy(phenyl)methyl]piperidine
CID 67190238
3-[(R)-3-methoxypropoxy-(2-phenylphenyl)methyl]piperidine
CID 67193405
(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol
CID 158206424
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913
3-[(R)-3-methoxypropoxy-(2-prop-2-enylphenyl)methyl]piperidine
CID 67191204
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
3-[3-ethoxypropoxy(phenyl)methyl]pyrrolidine
CID 57419610
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol?
The IUPAC name of 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol (CID 69470017) is 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol.
What is the SMILES notation for 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol?
The canonical SMILES for 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol is COCCCC(O)(c1ccccc1)C1CCCNC1.COCCCCOC(c1ccccc1)C1CCCNC1.
What is the InChIKey of 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol?
The InChIKey is UUOFCTXKTSCFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C16H25NO2/c1-19-12-5-6-13-20-17(15-8-3-2-4-9-15)16-10-7-11-18-14-16;1-19-12-6-10-16(18,14-7-3-2-4-8-14)15-9-5-11-17-13-15/h2-4,8-9,16-18H,5-7,10-14H2,1H3;2-4,7-8,15,17-18H,5-6,9-13H2,1H3.
What are the key properties of 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol?
3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol has a molecular weight of 540.79 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol is sourced from PubChem (CID 69470017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).