(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

C22H32N4O2 — CID 29029502

IUPAC(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CNCCc2cnccn2)c1)CN1CCCCCC1
InChIInChI=1S/C22H32N4O2/c27-21(17-26-12-3-1-2-4-13-26)18-28-22-7-5-6-19(14-22)15-23-9-8-20-16-24-10-11-25-20/h5-7,10-11,14,16,21,23,27H,1-4,8-9,12-13,15,17-18H2/t21-/m1/s1
InChIKeyOHVWRFIZDHWKCX-OAQYLSRUSA-N
MW384.52 g/mol
LogP2.42
Rot. Bonds10

About (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 29029502) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID29029502
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CNCCc2cnccn2)c1)CN1CCCCCC1
InChIInChI=1S/C22H32N4O2/c27-21(17-26-12-3-1-2-4-13-26)18-28-22-7-5-6-19(14-22)15-23-9-8-20-16-24-10-11-25-20/h5-7,10-11,14,16,21,23,27H,1-4,8-9,12-13,15,17-18H2/t21-/m1/s1
InChIKeyOHVWRFIZDHWKCX-OAQYLSRUSA-N
XLogP2.42
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
(2R)-1-[3-[(2-imidazo[1,2-a]pyrimidin-2-ylethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28957196
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25384279
1-[3-[3-[[2-(2-chlorophenyl)ethylamino]methyl]phenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45205742
methyl 1-[(2R)-2-hydroxy-3-[3-[(pyridin-3-ylmethylamino)methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 42531548
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45238933
1-(azepan-1-yl)-3-[3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 72930833

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (CID 29029502) is (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is O[C@@H](COc1cccc(CNCCc2cnccn2)c1)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is OHVWRFIZDHWKCX-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H32N4O2/c27-21(17-26-12-3-1-2-4-13-26)18-28-22-7-5-6-19(14-22)15-23-9-8-20-16-24-10-11-25-20/h5-7,10-11,14,16,21,23,27H,1-4,8-9,12-13,15,17-18H2/t21-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 384.52 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 29029502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).