(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C23H36N4O2 — CID 25485763

IUPAC(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1cc(C)n(CCCNCc2ccccc2OC[C@@H](O)CN2CCCCC2)n1
InChIInChI=1S/C23H36N4O2/c1-19-15-20(2)27(25-19)14-8-11-24-16-21-9-4-5-10-23(21)29-18-22(28)17-26-12-6-3-7-13-26/h4-5,9-10,15,22,24,28H,3,6-8,11-14,16-18H2,1-2H3/t22-/m0/s1
InChIKeyZGXCHTBEYONSIC-QFIPXVFZSA-N
MW400.57 g/mol
LogP2.91
Rot. Bonds11

About (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 25485763) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID25485763
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1cc(C)n(CCCNCc2ccccc2OC[C@@H](O)CN2CCCCC2)n1
InChIInChI=1S/C23H36N4O2/c1-19-15-20(2)27(25-19)14-8-11-24-16-21-9-4-5-10-23(21)29-18-22(28)17-26-12-6-3-7-13-26/h4-5,9-10,15,22,24,28H,3,6-8,11-14,16-18H2,1-2H3/t22-/m0/s1
InChIKeyZGXCHTBEYONSIC-QFIPXVFZSA-N
XLogP2.91
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
(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-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45231776
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 25485763) is (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is Cc1cc(C)n(CCCNCc2ccccc2OC[C@@H](O)CN2CCCCC2)n1.
What is the InChIKey of (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is ZGXCHTBEYONSIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-19-15-20(2)27(25-19)14-8-11-24-16-21-9-4-5-10-23(21)29-18-22(28)17-26-12-6-3-7-13-26/h4-5,9-10,15,22,24,28H,3,6-8,11-14,16-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 400.57 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 25485763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).