1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride

C16H25ClN2O2 — CID 119417235

IUPAC1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(2)14-4-6-15(7-5-14)20-12-16(19)18-10-3-8-17-9-11-18;/h4-7,13,17H,3,8-12H2,1-2H3;1H
InChIKeyWJZQFFTTYKKBRD-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.43
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride (PubChem CID 119417235) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
PubChem CID119417235
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(2)14-4-6-15(7-5-14)20-12-16(19)18-10-3-8-17-9-11-18;/h4-7,13,17H,3,8-12H2,1-2H3;1H
InChIKeyWJZQFFTTYKKBRD-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119415956
2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
4-(2-oxo-2-piperazin-1-ylethoxy)benzoic acid
CID 82147640
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
4-[2-(4-propan-2-ylphenoxy)acetyl]piperazine-2,6-dione
CID 66082939
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride (CID 119417235) is 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride is CC(C)c1ccc(OCC(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
The InChIKey is WJZQFFTTYKKBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13(2)14-4-6-15(7-5-14)20-12-16(19)18-10-3-8-17-9-11-18;/h4-7,13,17H,3,8-12H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119417235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).