(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

C24H36N4O3 — CID 29152858

IUPAC(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C24H36N4O3/c1-30-23-8-7-20(16-25-10-9-21-17-26-11-12-27-21)15-24(23)31-19-22(29)18-28-13-5-3-2-4-6-14-28/h7-8,11-12,15,17,22,25,29H,2-6,9-10,13-14,16,18-19H2,1H3/t22-/m1/s1
InChIKeyTXNKDMJBQCFCHQ-JOCHJYFZSA-N
MW428.58 g/mol
LogP2.82
Rot. Bonds11

About (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 29152858) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID29152858
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C24H36N4O3/c1-30-23-8-7-20(16-25-10-9-21-17-26-11-12-27-21)15-24(23)31-19-22(29)18-28-13-5-3-2-4-6-14-28/h7-8,11-12,15,17,22,25,29H,2-6,9-10,13-14,16,18-19H2,1H3/t22-/m1/s1
InChIKeyTXNKDMJBQCFCHQ-JOCHJYFZSA-N
XLogP2.82
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.82
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-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45238933
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45210392
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
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
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 42198394
1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 45238100

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol (CID 29152858) is (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCc2cnccn2)cc1OC[C@H](O)CN1CCCCCCC1.
What is the InChIKey of (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is TXNKDMJBQCFCHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-30-23-8-7-20(16-25-10-9-21-17-26-11-12-27-21)15-24(23)31-19-22(29)18-28-13-5-3-2-4-6-14-28/h7-8,11-12,15,17,22,25,29H,2-6,9-10,13-14,16,18-19H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 29152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).