1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride

C14H21ClN2O3 — CID 119414905

IUPAC1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
SMILESCOc1cccc(OCC(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-18-12-4-2-5-13(10-12)19-11-14(17)16-8-3-6-15-7-9-16;/h2,4-5,10,15H,3,6-9,11H2,1H3;1H
InChIKeyLYFYUOYPEKCORF-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.32
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride (PubChem CID 119414905) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
PubChem CID119414905
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
SMILESCOc1cccc(OCC(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O3.ClH/c1-18-12-4-2-5-13(10-12)19-11-14(17)16-8-3-6-15-7-9-16;/h2,4-5,10,15H,3,6-9,11H2,1H3;1H
InChIKeyLYFYUOYPEKCORF-UHFFFAOYSA-N
XLogP1.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
N,N-dimethyl-3-(2-oxo-2-piperazin-1-ylethoxy)benzamide
CID 28916795
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride (CID 119414905) is 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride is COc1cccc(OCC(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride?
The InChIKey is LYFYUOYPEKCORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.ClH/c1-18-12-4-2-5-13(10-12)19-11-14(17)16-8-3-6-15-7-9-16;/h2,4-5,10,15H,3,6-9,11H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119414905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).