1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C25H36N2O3 — CID 45181161

IUPAC1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCc2ccc(C)cc2)cc1OCC(O)CN1CCCCC1
InChIInChI=1S/C25H36N2O3/c1-20-6-8-21(9-7-20)12-13-26-17-22-10-11-24(29-2)25(16-22)30-19-23(28)18-27-14-4-3-5-15-27/h6-11,16,23,26,28H,3-5,12-15,17-19H2,1-2H3
InChIKeyCKUCZFQGCUHIKI-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.56
Rot. Bonds11

About 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 45181161) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID45181161
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CNCCc2ccc(C)cc2)cc1OCC(O)CN1CCCCC1
InChIInChI=1S/C25H36N2O3/c1-20-6-8-21(9-7-20)12-13-26-17-22-10-11-24(29-2)25(16-22)30-19-23(28)18-27-14-4-3-5-15-27/h6-11,16,23,26,28H,3-5,12-15,17-19H2,1-2H3
InChIKeyCKUCZFQGCUHIKI-UHFFFAOYSA-N
XLogP3.56
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 45181161) is 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CNCCc2ccc(C)cc2)cc1OCC(O)CN1CCCCC1.
What is the InChIKey of 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is CKUCZFQGCUHIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-20-6-8-21(9-7-20)12-13-26-17-22-10-11-24(29-2)25(16-22)30-19-23(28)18-27-14-4-3-5-15-27/h6-11,16,23,26,28H,3-5,12-15,17-19H2,1-2H3.
What are the key properties of 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 412.57 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 45181161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).