1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C25H40N4O3 — CID 45230125

IUPAC1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCn1ccnc1CN(C)Cc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C25H40N4O3/c1-4-29-15-12-26-25(29)19-27(2)17-21-10-11-23(31-3)24(16-21)32-20-22(30)18-28-13-8-6-5-7-9-14-28/h10-12,15-16,22,30H,4-9,13-14,17-20H2,1-3H3
InChIKeyOEVYIEFBUBLVLK-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.55
Rot. Bonds11

About 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45230125) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45230125
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCn1ccnc1CN(C)Cc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C25H40N4O3/c1-4-29-15-12-26-25(29)19-27(2)17-21-10-11-23(31-3)24(16-21)32-20-22(30)18-28-13-8-6-5-7-9-14-28/h10-12,15-16,22,30H,4-9,13-14,17-20H2,1-3H3
InChIKeyOEVYIEFBUBLVLK-UHFFFAOYSA-N
XLogP3.55
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45170985
1-(diethylamino)-3-[4-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45240734
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2R)-1-[2-methoxy-5-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97268284
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-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45230125) is 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCn1ccnc1CN(C)Cc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is OEVYIEFBUBLVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-4-29-15-12-26-25(29)19-27(2)17-21-10-11-23(31-3)24(16-21)32-20-22(30)18-28-13-8-6-5-7-9-14-28/h10-12,15-16,22,30H,4-9,13-14,17-20H2,1-3H3.
What are the key properties of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 444.62 g/mol, XLogP of 3.55, 11 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-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45230125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).