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

C14H19Cl3N2O2 — CID 119414831

IUPAC1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C14H18Cl2N2O2.ClH/c1-10(14(19)18-7-2-5-17-6-8-18)20-13-4-3-11(15)9-12(13)16;/h3-4,9-10,17H,2,5-8H2,1H3;1H
InChIKeyBCWPIRPQURDYKY-UHFFFAOYSA-N
MW353.68 g/mol
LogP3.00
Rot. Bonds3

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

1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride (PubChem CID 119414831) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
PubChem CID119414831
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C14H18Cl2N2O2.ClH/c1-10(14(19)18-7-2-5-17-6-8-18)20-13-4-3-11(15)9-12(13)16;/h3-4,9-10,17H,2,5-8H2,1H3;1H
InChIKeyBCWPIRPQURDYKY-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82037973
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 120659100
2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62304501
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
CID 119418324
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82038014
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
2-(3-chloro-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 63879337
2-(2,4-dichlorophenoxy)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 60559245

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride (CID 119414831) is 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
The InChIKey is BCWPIRPQURDYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2.ClH/c1-10(14(19)18-7-2-5-17-6-8-18)20-13-4-3-11(15)9-12(13)16;/h3-4,9-10,17H,2,5-8H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride has a molecular weight of 353.68 g/mol, XLogP of 3.00, 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-(2,4-dichlorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119414831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).