5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride

C16H25Cl2N3O — CID 171687873

IUPAC5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride
SMILESCCN1Cc2ccccc2NC2(CCNCC2)CC1=O.Cl.Cl
InChIInChI=1S/C16H23N3O.2ClH/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16;;/h3-6,17-18H,2,7-12H2,1H3;2*1H
InChIKeyVNCQZNDSCFDVKY-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.82
Rot. Bonds1

About 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride

5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride (PubChem CID 171687873) has the molecular formula C16H25Cl2N3O and a molecular weight of 346.30 g/mol. Its IUPAC name is 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride.

Molecular Properties

Compound Name5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride
PubChem CID171687873
Molecular FormulaC16H25Cl2N3O
Molecular Weight346.30 g/mol
Exact Mass345.14
IUPAC Name5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride
SMILESCCN1Cc2ccccc2NC2(CCNCC2)CC1=O.Cl.Cl
InChIInChI=1S/C16H23N3O.2ClH/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16;;/h3-6,17-18H,2,7-12H2,1H3;2*1H
InChIKeyVNCQZNDSCFDVKY-UHFFFAOYSA-N
XLogP2.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one
CID 155982691
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]spiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;hydrochloride
CID 171687828
5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
CID 134786768
1'-methylspiro[1,3-dihydroindole-2,4'-piperidine]
CID 170208528
4-propylspiro[1,5-dihydro-1,4-benzodiazepine-3,3'-pyrrolidine]-2-one
CID 118740559
3-ethyl-3,9-diazaspiro[5.5]undecane-2,4-dione
CID 20622599
3-[(2-methylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 82098641
3-[[(3R)-piperidin-3-yl]methyl]-1,4-dihydroquinazolin-2-one
CID 97169092
3-(butan-2-ylideneamino)-1,4-dihydroquinazolin-2-one
CID 139774664
4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365747
3-(2,6-diethylphenyl)-1,4-dihydroquinazolin-2-one
CID 11425997
2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97401168

Frequently Asked Questions

What is the IUPAC name of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride?
The IUPAC name of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride (CID 171687873) is 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride.
What is the SMILES notation for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride?
The canonical SMILES for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride is CCN1Cc2ccccc2NC2(CCNCC2)CC1=O.Cl.Cl.
What is the InChIKey of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride?
The InChIKey is VNCQZNDSCFDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.2ClH/c1-2-19-12-13-5-3-4-6-14(13)18-16(11-15(19)20)7-9-17-10-8-16;;/h3-6,17-18H,2,7-12H2,1H3;2*1H.
What are the key properties of 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride?
5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride has a molecular weight of 346.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[3,6-dihydro-1H-1,5-benzodiazocine-2,4'-piperidine]-4-one;dihydrochloride is sourced from PubChem (CID 171687873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).