1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C25H38N4O3 — CID 45251722

IUPAC1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CNCc2nc(C)cc(C)n2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H38N4O3/c1-19-13-20(2)28-25(27-19)16-26-15-21-9-10-23(24(14-21)31-3)32-18-22(30)17-29-11-7-5-4-6-8-12-29/h9-10,13-14,22,26,30H,4-8,11-12,15-18H2,1-3H3
InChIKeyBKEHKIMQQFQTGW-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.40
Rot. Bonds10

About 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45251722) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45251722
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CNCc2nc(C)cc(C)n2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H38N4O3/c1-19-13-20(2)28-25(27-19)16-26-15-21-9-10-23(24(14-21)31-3)32-18-22(30)17-29-11-7-5-4-6-8-12-29/h9-10,13-14,22,26,30H,4-8,11-12,15-18H2,1-3H3
InChIKeyBKEHKIMQQFQTGW-UHFFFAOYSA-N
XLogP3.40
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45227293
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 30851907
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893
(2S)-1-(azocan-1-yl)-3-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25292162
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45251722) is 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CNCc2nc(C)cc(C)n2)ccc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is BKEHKIMQQFQTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-19-13-20(2)28-25(27-19)16-26-15-21-9-10-23(24(14-21)31-3)32-18-22(30)17-29-11-7-5-4-6-8-12-29/h9-10,13-14,22,26,30H,4-8,11-12,15-18H2,1-3H3.
What are the key properties of 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45251722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).