1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol

C24H36N4O3 — CID 45204586

IUPAC1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CN(C)Cc2ccncn2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H36N4O3/c1-27(16-21-10-11-25-19-26-21)15-20-8-9-23(24(14-20)30-2)31-18-22(29)17-28-12-6-4-3-5-7-13-28/h8-11,14,19,22,29H,3-7,12-13,15-18H2,1-2H3
InChIKeyAFFAHJNNPPTYBT-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.12
Rot. Bonds10

About 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 45204586) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID45204586
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CN(C)Cc2ccncn2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H36N4O3/c1-27(16-21-10-11-25-19-26-21)15-20-8-9-23(24(14-20)30-2)31-18-22(29)17-28-12-6-4-3-5-7-13-28/h8-11,14,19,22,29H,3-7,12-13,15-18H2,1-2H3
InChIKeyAFFAHJNNPPTYBT-UHFFFAOYSA-N
XLogP3.12
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]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-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45219743
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72866176
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45200927
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310
1-[2-methoxy-5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243146
1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277361
(2R)-1-[2-methoxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 25378764

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol (CID 45204586) is 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol is COc1cc(CN(C)Cc2ccncn2)ccc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is AFFAHJNNPPTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-27(16-21-10-11-25-19-26-21)15-20-8-9-23(24(14-20)30-2)31-18-22(29)17-28-12-6-4-3-5-7-13-28/h8-11,14,19,22,29H,3-7,12-13,15-18H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45204586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).