1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride

C16H25ClN2O2 — CID 119418568

IUPAC1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cccc(OCCC(=O)N2CCCNCC2)c1C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-5-3-6-15(14(13)2)20-12-7-16(19)18-10-4-8-17-9-11-18;/h3,5-6,17H,4,7-12H2,1-2H3;1H
InChIKeyVJHVHIPXOOCLKI-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.32
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride (PubChem CID 119418568) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
PubChem CID119418568
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
SMILESCc1cccc(OCCC(=O)N2CCCNCC2)c1C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-5-3-6-15(14(13)2)20-12-7-16(19)18-10-4-8-17-9-11-18;/h3,5-6,17H,4,7-12H2,1-2H3;1H
InChIKeyVJHVHIPXOOCLKI-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949
4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
3-(2,3-dimethylphenoxy)-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 113375704
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 31990851
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride (CID 119418568) is 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride is Cc1cccc(OCCC(=O)N2CCCNCC2)c1C.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is VJHVHIPXOOCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13-5-3-6-15(14(13)2)20-12-7-16(19)18-10-4-8-17-9-11-18;/h3,5-6,17H,4,7-12H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.32, 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)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119418568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).