azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride

C17H27Cl2N3O2 — CID 154910466

IUPACazepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNCC1)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C17H25N3O2.2ClH/c21-16-5-1-4-15(13-16)19-9-11-20(12-10-19)17(22)14-3-2-7-18-8-6-14;;/h1,4-5,13-14,18,21H,2-3,6-12H2;2*1H
InChIKeyJIDOPERCQAJVCT-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.27
Rot. Bonds2

About azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride

azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 154910466) has the molecular formula C17H27Cl2N3O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Nameazepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID154910466
Molecular FormulaC17H27Cl2N3O2
Molecular Weight376.33 g/mol
Exact Mass375.15
IUPAC Nameazepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNCC1)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C17H25N3O2.2ClH/c21-16-5-1-4-15(13-16)19-9-11-20(12-10-19)17(22)14-3-2-7-18-8-6-14;;/h1,4-5,13-14,18,21H,2-3,6-12H2;2*1H
InChIKeyJIDOPERCQAJVCT-UHFFFAOYSA-N
XLogP2.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 154910466) is azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(C1CCCNCC1)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is JIDOPERCQAJVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.2ClH/c21-16-5-1-4-15(13-16)19-9-11-20(12-10-19)17(22)14-3-2-7-18-8-6-14;;/h1,4-5,13-14,18,21H,2-3,6-12H2;2*1H.
What are the key properties of azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride?
azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 154910466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).