1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol

C20H34N2O4 — CID 72915580

IUPAC1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN(C)CCO)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C20H34N2O4/c1-21(11-12-23)14-17-7-8-19(20(13-17)25-2)26-16-18(24)15-22-9-5-3-4-6-10-22/h7-8,13,18,23-24H,3-6,9-12,14-16H2,1-2H3
InChIKeyYOHCLGOWDREJMZ-UHFFFAOYSA-N
MW366.50 g/mol
LogP1.74
Rot. Bonds10

About 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 72915580) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID72915580
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN(C)CCO)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C20H34N2O4/c1-21(11-12-23)14-17-7-8-19(20(13-17)25-2)26-16-18(24)15-22-9-5-3-4-6-10-22/h7-8,13,18,23-24H,3-6,9-12,14-16H2,1-2H3
InChIKeyYOHCLGOWDREJMZ-UHFFFAOYSA-N
XLogP1.74
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
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CID 97273699
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
(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-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
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-methylfuran-2-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 25378764
1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833
(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 28698282
1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 72915580) is 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CN(C)CCO)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is YOHCLGOWDREJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-21(11-12-23)14-17-7-8-19(20(13-17)25-2)26-16-18(24)15-22-9-5-3-4-6-10-22/h7-8,13,18,23-24H,3-6,9-12,14-16H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 366.50 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 72915580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).