1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride

C15H23ClN2O2 — CID 119417110

IUPAC1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C)c(OCC(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-12-4-5-13(2)14(10-12)19-11-15(18)17-8-3-6-16-7-9-17;/h4-5,10,16H,3,6-9,11H2,1-2H3;1H
InChIKeyNZUOAVMNRWMJJY-UHFFFAOYSA-N
MW298.81 g/mol
LogP1.93
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride (PubChem CID 119417110) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
PubChem CID119417110
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C)c(OCC(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-12-4-5-13(2)14(10-12)19-11-15(18)17-8-3-6-16-7-9-17;/h4-5,10,16H,3,6-9,11H2,1-2H3;1H
InChIKeyNZUOAVMNRWMJJY-UHFFFAOYSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915450
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 120660261
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
CID 79406188
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride (CID 119417110) is 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride is Cc1ccc(C)c(OCC(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
The InChIKey is NZUOAVMNRWMJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c1-12-4-5-13(2)14(10-12)19-11-15(18)17-8-3-6-16-7-9-17;/h4-5,10,16H,3,6-9,11H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 1.93, 3 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-(2,5-dimethylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119417110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).