(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol

C24H34NO3+ — CID 7281173

IUPAC(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
SMILESCCCOc1ccc([C@@](O)(CC[NH+]2CCCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C24H33NO3/c1-3-19-28-21-13-11-20(12-14-21)24(26,15-18-25-16-7-4-8-17-25)22-9-5-6-10-23(22)27-2/h5-6,9-14,26H,3-4,7-8,15-19H2,1-2H3/p+1/t24-/m0/s1
InChIKeyRPABCRYLRDXZJU-DEOSSOPVSA-O
MW384.54 g/mol
LogP3.18
Rot. Bonds9

About (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol

(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol (PubChem CID 7281173) has the molecular formula C24H34NO3+ and a molecular weight of 384.54 g/mol. Its IUPAC name is (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
PubChem CID7281173
Molecular FormulaC24H34NO3+
Molecular Weight384.54 g/mol
Exact Mass384.25
IUPAC Name(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
SMILESCCCOc1ccc([C@@](O)(CC[NH+]2CCCCC2)c2ccccc2OC)cc1
InChIInChI=1S/C24H33NO3/c1-3-19-28-21-13-11-20(12-14-21)24(26,15-18-25-16-7-4-8-17-25)22-9-5-6-10-23(22)27-2/h5-6,9-14,26H,3-4,7-8,15-19H2,1-2H3/p+1/t24-/m0/s1
InChIKeyRPABCRYLRDXZJU-DEOSSOPVSA-O
XLogP3.18
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-methylphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
CID 2173023
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
1-(2-methoxyphenyl)-1-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-ol
CID 57169459
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
CID 5179668
2-methoxy-1-(2-methoxyphenyl)-1-phenylethanol
CID 103465436
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-(4-methoxyphenyl)-1-(2-propoxyphenyl)ethanamine
CID 104659024
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
(1S,2S)-1-(furan-2-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]butan-1-ol
CID 7054994
3-hydroxy-2-methyl-3-phenyl-3-(4-propoxyphenyl)propanenitrile
CID 154155792

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol?
The IUPAC name of (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol (CID 7281173) is (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol.
What is the SMILES notation for (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol?
The canonical SMILES for (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol is CCCOc1ccc([C@@](O)(CC[NH+]2CCCCC2)c2ccccc2OC)cc1.
What is the InChIKey of (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol?
The InChIKey is RPABCRYLRDXZJU-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H33NO3/c1-3-19-28-21-13-11-20(12-14-21)24(26,15-18-25-16-7-4-8-17-25)22-9-5-6-10-23(22)27-2/h5-6,9-14,26H,3-4,7-8,15-19H2,1-2H3/p+1/t24-/m0/s1.
What are the key properties of (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol?
(1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol has a molecular weight of 384.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxyphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol is sourced from PubChem (CID 7281173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).