1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol

C18H30N2O3 — CID 111102960

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
SMILESCCN1CCCN(CC(O)COCc2ccccc2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-3-19-9-6-10-20(12-11-19)13-17(21)15-23-14-16-7-4-5-8-18(16)22-2/h4-5,7-8,17,21H,3,6,9-15H2,1-2H3
InChIKeyUBNJCSNEGMWDGH-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.60
Rot. Bonds8

About 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol

1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 111102960) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
PubChem CID111102960
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol
SMILESCCN1CCCN(CC(O)COCc2ccccc2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-3-19-9-6-10-20(12-11-19)13-17(21)15-23-14-16-7-4-5-8-18(16)22-2/h4-5,7-8,17,21H,3,6,9-15H2,1-2H3
InChIKeyUBNJCSNEGMWDGH-UHFFFAOYSA-N
XLogP1.60
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2R)-2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperidin-3-ol
CID 100848872
(2S)-1-[(2-methoxyphenyl)methoxy]-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 25490234
(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588345
(2S)-1-[(2-methoxyphenyl)methoxy]-3-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-ol
CID 94814851
(2R)-1-amino-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 97180175
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methoxyphenyl)methoxy]propyl]piperazin-1-yl]acetamide;molecular hydrogen
CID 162137892
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 11923360
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696
(2S)-1-ethoxy-3-[4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-2-ol
CID 97213571
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol (CID 111102960) is 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol is CCN1CCCN(CC(O)COCc2ccccc2OC)CC1.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is UBNJCSNEGMWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-3-19-9-6-10-20(12-11-19)13-17(21)15-23-14-16-7-4-5-8-18(16)22-2/h4-5,7-8,17,21H,3,6,9-15H2,1-2H3.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol?
1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 322.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-3-[(2-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 111102960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).