(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C25H40N4O3 — CID 25292162

IUPAC(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H40N4O3/c1-20-15-21(2)29(27-20)14-11-26-17-22-9-10-24(31-3)25(16-22)32-19-23(30)18-28-12-7-5-4-6-8-13-28/h9-10,15-16,23,26,30H,4-8,11-14,17-19H2,1-3H3/t23-/m0/s1
InChIKeyWRDNFIDZLHJRPK-QHCPKHFHSA-N
MW444.62 g/mol
LogP3.30
Rot. Bonds11

About (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol

(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 25292162) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID25292162
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H40N4O3/c1-20-15-21(2)29(27-20)14-11-26-17-22-9-10-24(31-3)25(16-22)32-19-23(30)18-28-12-7-5-4-6-8-13-28/h9-10,15-16,23,26,30H,4-8,11-14,17-19H2,1-3H3/t23-/m0/s1
InChIKeyWRDNFIDZLHJRPK-QHCPKHFHSA-N
XLogP3.30
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
(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-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
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-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45200364
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 25292162) is (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CCCCCCC1.
What is the InChIKey of (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is WRDNFIDZLHJRPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-20-15-21(2)29(27-20)14-11-26-17-22-9-10-24(31-3)25(16-22)32-19-23(30)18-28-12-7-5-4-6-8-13-28/h9-10,15-16,23,26,30H,4-8,11-14,17-19H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 25292162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).