1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol

C25H38N4O3 — CID 45252103

IUPAC1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CN(C)Cc3ccncc3C)cc2OC)CC1
InChIInChI=1S/C25H38N4O3/c1-5-28-10-12-29(13-11-28)18-23(30)19-32-24-7-6-21(14-25(24)31-4)16-27(3)17-22-8-9-26-15-20(22)2/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3
InChIKeyZOMHTUKQFXNCRW-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.41
Rot. Bonds11

About 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 45252103) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
PubChem CID45252103
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2ccc(CN(C)Cc3ccncc3C)cc2OC)CC1
InChIInChI=1S/C25H38N4O3/c1-5-28-10-12-29(13-11-28)18-23(30)19-32-24-7-6-21(14-25(24)31-4)16-27(3)17-22-8-9-26-15-20(22)2/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3
InChIKeyZOMHTUKQFXNCRW-UHFFFAOYSA-N
XLogP2.41
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45200927
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277361
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 29150798
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30673704
1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
(2R)-1-[2-methoxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 25378764
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 45252103) is 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol is CCN1CCN(CC(O)COc2ccc(CN(C)Cc3ccncc3C)cc2OC)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?
The InChIKey is ZOMHTUKQFXNCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-5-28-10-12-29(13-11-28)18-23(30)19-32-24-7-6-21(14-25(24)31-4)16-27(3)17-22-8-9-26-15-20(22)2/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45252103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).