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

C25H37N3O3 — CID 25275251

IUPAC(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCc2ccncc2)ccc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H37N3O3/c1-30-25-17-22(18-27-14-11-21-9-12-26-13-10-21)7-8-24(25)31-20-23(29)19-28-15-5-3-2-4-6-16-28/h7-10,12-13,17,23,27,29H,2-6,11,14-16,18-20H2,1H3/t23-/m0/s1
InChIKeyBIUCWEKYXJVDDO-QHCPKHFHSA-N
MW427.59 g/mol
LogP3.43
Rot. Bonds11

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

(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 25275251) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID25275251
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCc2ccncc2)ccc1OC[C@@H](O)CN1CCCCCCC1
InChIInChI=1S/C25H37N3O3/c1-30-25-17-22(18-27-14-11-21-9-12-26-13-10-21)7-8-24(25)31-20-23(29)19-28-15-5-3-2-4-6-16-28/h7-10,12-13,17,23,27,29H,2-6,11,14-16,18-20H2,1H3/t23-/m0/s1
InChIKeyBIUCWEKYXJVDDO-QHCPKHFHSA-N
XLogP3.43
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
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-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
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
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
(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
1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245131
(2R)-1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26390841

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol (CID 25275251) is (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol is COc1cc(CNCCc2ccncc2)ccc1OC[C@@H](O)CN1CCCCCCC1.
What is the InChIKey of (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is BIUCWEKYXJVDDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-30-25-17-22(18-27-14-11-21-9-12-26-13-10-21)7-8-24(25)31-20-23(29)19-28-15-5-3-2-4-6-16-28/h7-10,12-13,17,23,27,29H,2-6,11,14-16,18-20H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25275251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).