1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride

C18H19Cl3N2O2 — CID 119417574

IUPAC1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2cccc(Cl)c2Cl)cc1)N1CCCNCC1
InChIInChI=1S/C18H18Cl2N2O2.ClH/c19-15-3-1-4-16(17(15)20)24-14-7-5-13(6-8-14)18(23)22-11-2-9-21-10-12-22;/h1,3-8,21H,2,9-12H2;1H
InChIKeyHOMAZPOVCGMDLM-UHFFFAOYSA-N
MW401.72 g/mol
LogP4.64
Rot. Bonds3

About 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride

1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride (PubChem CID 119417574) has the molecular formula C18H19Cl3N2O2 and a molecular weight of 401.72 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
PubChem CID119417574
Molecular FormulaC18H19Cl3N2O2
Molecular Weight401.72 g/mol
Exact Mass400.05
IUPAC Name1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2cccc(Cl)c2Cl)cc1)N1CCCNCC1
InChIInChI=1S/C18H18Cl2N2O2.ClH/c19-15-3-1-4-16(17(15)20)24-14-7-5-13(6-8-14)18(23)22-11-2-9-21-10-12-22;/h1,3-8,21H,2,9-12H2;1H
InChIKeyHOMAZPOVCGMDLM-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
[4-(2,3-dichlorophenoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562978
[4-(2,3-dichlorophenoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545906
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418066
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride (CID 119417574) is 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(Oc2cccc(Cl)c2Cl)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride?
The InChIKey is HOMAZPOVCGMDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2.ClH/c19-15-3-1-4-16(17(15)20)24-14-7-5-13(6-8-14)18(23)22-11-2-9-21-10-12-22;/h1,3-8,21H,2,9-12H2;1H.
What are the key properties of 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride?
1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride has a molecular weight of 401.72 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119417574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).