1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C20H31N5O2 — CID 45231776

IUPAC1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)n[nH]1
InChIInChI=1S/C20H31N5O2/c1-16-22-20(24-23-16)9-10-21-13-17-7-3-4-8-19(17)27-15-18(26)14-25-11-5-2-6-12-25/h3-4,7-8,18,21,26H,2,5-6,9-15H2,1H3,(H,22,23,24)
InChIKeySLKFLTBEIINPMS-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.67
Rot. Bonds10

About 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 45231776) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID45231776
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)n[nH]1
InChIInChI=1S/C20H31N5O2/c1-16-22-20(24-23-16)9-10-21-13-17-7-3-4-8-19(17)27-15-18(26)14-25-11-5-2-6-12-25/h3-4,7-8,18,21,26H,2,5-6,9-15H2,1H3,(H,22,23,24)
InChIKeySLKFLTBEIINPMS-UHFFFAOYSA-N
XLogP1.67
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 26329363
1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45217623
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-(1H-pyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 42591160
(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 45231776) is 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is Cc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)n[nH]1.
What is the InChIKey of 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is SLKFLTBEIINPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-16-22-20(24-23-16)9-10-21-13-17-7-3-4-8-19(17)27-15-18(26)14-25-11-5-2-6-12-25/h3-4,7-8,18,21,26H,2,5-6,9-15H2,1H3,(H,22,23,24).
What are the key properties of 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 373.50 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 45231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).