(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol

C26H38N2O3 — CID 25369320

IUPAC(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCCc2ccccc2)ccc1OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C26H38N2O3/c1-30-26-18-23(19-27-15-9-12-22-10-5-4-6-11-22)13-14-25(26)31-21-24(29)20-28-16-7-2-3-8-17-28/h4-6,10-11,13-14,18,24,27,29H,2-3,7-9,12,15-17,19-21H2,1H3/t24-/m1/s1
InChIKeyGPKRNZKWXSMVLT-XMMPIXPASA-N
MW426.60 g/mol
LogP4.03
Rot. Bonds12

About (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 25369320) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID25369320
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCCCc2ccccc2)ccc1OC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C26H38N2O3/c1-30-26-18-23(19-27-15-9-12-22-10-5-4-6-11-22)13-14-25(26)31-21-24(29)20-28-16-7-2-3-8-17-28/h4-6,10-11,13-14,18,24,27,29H,2-3,7-9,12,15-17,19-21H2,1H3/t24-/m1/s1
InChIKeyGPKRNZKWXSMVLT-XMMPIXPASA-N
XLogP4.03
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
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-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
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol (CID 25369320) is (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol is COc1cc(CNCCCc2ccccc2)ccc1OC[C@H](O)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is GPKRNZKWXSMVLT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H38N2O3/c1-30-26-18-23(19-27-15-9-12-22-10-5-4-6-11-22)13-14-25(26)31-21-24(29)20-28-16-7-2-3-8-17-28/h4-6,10-11,13-14,18,24,27,29H,2-3,7-9,12,15-17,19-21H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 426.60 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).