2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride

C26H36Cl2N2O5 — CID 21327084

IUPAC2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
SMILESCl.Cl.O.O.O=C(CN1CCCCC1)c1ccc2oc3ccc(C(=O)CN4CCCCC4)cc3c2c1
InChIInChI=1S/C26H30N2O3.2ClH.2H2O/c29-23(17-27-11-3-1-4-12-27)19-7-9-25-21(15-19)22-16-20(8-10-26(22)31-25)24(30)18-28-13-5-2-6-14-28;;;;/h7-10,15-16H,1-6,11-14,17-18H2;2*1H;2*1H2
InChIKeyXWCJDZBENRPYOR-UHFFFAOYSA-N
MW527.49 g/mol
LogP4.12
Rot. Bonds6

About 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride

2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride (PubChem CID 21327084) has the molecular formula C26H36Cl2N2O5 and a molecular weight of 527.49 g/mol. Its IUPAC name is 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
PubChem CID21327084
Molecular FormulaC26H36Cl2N2O5
Molecular Weight527.49 g/mol
Exact Mass526.20
IUPAC Name2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
SMILESCl.Cl.O.O.O=C(CN1CCCCC1)c1ccc2oc3ccc(C(=O)CN4CCCCC4)cc3c2c1
InChIInChI=1S/C26H30N2O3.2ClH.2H2O/c29-23(17-27-11-3-1-4-12-27)19-7-9-25-21(15-19)22-16-20(8-10-26(22)31-25)24(30)18-28-13-5-2-6-14-28;;;;/h7-10,15-16H,1-6,11-14,17-18H2;2*1H;2*1H2
InChIKeyXWCJDZBENRPYOR-UHFFFAOYSA-N
XLogP4.12
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
2-piperidin-1-yl-1-[1-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone
CID 21126055
1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
CID 154989452
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
1-(9-pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride?
The IUPAC name of 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride (CID 21327084) is 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride.
What is the SMILES notation for 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride?
The canonical SMILES for 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride is Cl.Cl.O.O.O=C(CN1CCCCC1)c1ccc2oc3ccc(C(=O)CN4CCCCC4)cc3c2c1.
What is the InChIKey of 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride?
The InChIKey is XWCJDZBENRPYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3.2ClH.2H2O/c29-23(17-27-11-3-1-4-12-27)19-7-9-25-21(15-19)22-16-20(8-10-26(22)31-25)24(30)18-28-13-5-2-6-14-28;;;;/h7-10,15-16H,1-6,11-14,17-18H2;2*1H;2*1H2.
What are the key properties of 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride?
2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride has a molecular weight of 527.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride is sourced from PubChem (CID 21327084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).