4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride

C18H29Cl2N3O3 — CID 154924997

IUPAC4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CN(CC2(O)CNCCOC2)CCN1CCc1ccccc1
InChIInChI=1S/C18H27N3O3.2ClH/c22-17-12-20(14-18(23)13-19-7-11-24-15-18)9-10-21(17)8-6-16-4-2-1-3-5-16;;/h1-5,19,23H,6-15H2;2*1H
InChIKeyLNJLRQOFFMDLLG-UHFFFAOYSA-N
MW406.35 g/mol
LogP0.57
Rot. Bonds5

About 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride

4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride (PubChem CID 154924997) has the molecular formula C18H29Cl2N3O3 and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride
PubChem CID154924997
Molecular FormulaC18H29Cl2N3O3
Molecular Weight406.35 g/mol
Exact Mass405.16
IUPAC Name4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CN(CC2(O)CNCCOC2)CCN1CCc1ccccc1
InChIInChI=1S/C18H27N3O3.2ClH/c22-17-12-20(14-18(23)13-19-7-11-24-15-18)9-10-21(17)8-6-16-4-2-1-3-5-16;;/h1-5,19,23H,6-15H2;2*1H
InChIKeyLNJLRQOFFMDLLG-UHFFFAOYSA-N
XLogP0.57
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride?
The IUPAC name of 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride (CID 154924997) is 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride is Cl.Cl.O=C1CN(CC2(O)CNCCOC2)CCN1CCc1ccccc1.
What is the InChIKey of 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride?
The InChIKey is LNJLRQOFFMDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.2ClH/c22-17-12-20(14-18(23)13-19-7-11-24-15-18)9-10-21(17)8-6-16-4-2-1-3-5-16;;/h1-5,19,23H,6-15H2;2*1H.
What are the key properties of 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride?
4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride has a molecular weight of 406.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1-(2-phenylethyl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 154924997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).