1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one

C20H30N2O — CID 134789540

IUPAC1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC)C1
InChIInChI=1S/C20H30N2O/c1-3-9-19(23)21-15-18-11-6-5-10-17(18)14-20(16-21)12-7-8-13-22(20)4-2/h5-6,10-11H,3-4,7-9,12-16H2,1-2H3
InChIKeyHBFJILYDPZLHRV-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.62
Rot. Bonds3

About 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one

1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one (PubChem CID 134789540) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one
PubChem CID134789540
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC)C1
InChIInChI=1S/C20H30N2O/c1-3-9-19(23)21-15-18-11-6-5-10-17(18)14-20(16-21)12-7-8-13-22(20)4-2/h5-6,10-11H,3-4,7-9,12-16H2,1-2H3
InChIKeyHBFJILYDPZLHRV-UHFFFAOYSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one with MolForge

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Related Compounds

Epsiprantel
CID 72026
Azaprocin
CID 6433185
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Methyl-AP-237
CID 6447699
3,8-Diazabicyclo(3.2.1)octane, 8-cinnamyl-3-propionyl-
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1-(4-Benzhydrylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 718736
3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
1-Benzhydryl-4-(cyclopropylcarbonyl)piperazine
CID 902950
1-(4-Benzyl-4-ethylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944581
1-(4-Benzyl-4-methylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944906
1-(4-Benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 71524039

Frequently Asked Questions

What is the IUPAC name of 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one?
The IUPAC name of 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one (CID 134789540) is 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one.
What is the SMILES notation for 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one?
The canonical SMILES for 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one is CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC)C1.
What is the InChIKey of 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one?
The InChIKey is HBFJILYDPZLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-9-19(23)21-15-18-11-6-5-10-17(18)14-20(16-21)12-7-8-13-22(20)4-2/h5-6,10-11H,3-4,7-9,12-16H2,1-2H3.
What are the key properties of 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one?
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one is sourced from PubChem (CID 134789540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).