(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol

C25H37N3O4 — CID 42198394

IUPAC(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCOc2cccnc2)ccc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H37N3O4/c1-30-25-16-21(17-27-12-15-31-23-8-7-11-26-18-23)9-10-24(25)32-20-22(29)19-28-13-5-3-2-4-6-14-28/h7-11,16,18,22,27,29H,2-6,12-15,17,19-20H2,1H3/t22-/m1/s1
InChIKeyXGFCAHWMMHINAT-JOCHJYFZSA-N
MW443.59 g/mol
LogP3.26
Rot. Bonds12

About (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 42198394) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
PubChem CID42198394
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCOc2cccnc2)ccc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H37N3O4/c1-30-25-16-21(17-27-12-15-31-23-8-7-11-26-18-23)9-10-24(25)32-20-22(29)19-28-13-5-3-2-4-6-14-28/h7-11,16,18,22,27,29H,2-6,12-15,17,19-20H2,1H3/t22-/m1/s1
InChIKeyXGFCAHWMMHINAT-JOCHJYFZSA-N
XLogP3.26
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 45238100
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45238933
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
(2S)-1-[2-methoxy-4-[(2-phenoxyethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29027193
(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-(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
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 166247218

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol (CID 42198394) is (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol is COc1cc(CNCCOc2cccnc2)ccc1OC[C@H](O)CN1CCCCCCC1.
What is the InChIKey of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is XGFCAHWMMHINAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-30-25-16-21(17-27-12-15-31-23-8-7-11-26-18-23)9-10-24(25)32-20-22(29)19-28-13-5-3-2-4-6-14-28/h7-11,16,18,22,27,29H,2-6,12-15,17,19-20H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 443.59 g/mol, XLogP of 3.26, 12 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-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42198394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).