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

C21H32N2O — CID 134787317

IUPAC1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCCN(CCC)C2)C1
InChIInChI=1S/C21H32N2O/c1-3-8-20(24)23-15-19-10-6-5-9-18(19)14-21(17-23)11-7-13-22(16-21)12-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3
InChIKeyXCBLVKRRUFDWLO-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.86
Rot. Bonds4

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

1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one (PubChem CID 134787317) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one
PubChem CID134787317
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one
SMILESCCCC(=O)N1Cc2ccccc2CC2(CCCN(CCC)C2)C1
InChIInChI=1S/C21H32N2O/c1-3-8-20(24)23-15-19-10-6-5-9-18(19)14-21(17-23)11-7-13-22(16-21)12-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3
InChIKeyXCBLVKRRUFDWLO-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Sameridine
CID 65996
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
N-benzyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 168279924
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
1-(4-Benzyl-4-methyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
CID 71524039
1-[8-(Dimethylamino)-8-phenyl-3-azaspiro[4.5]decan-3-yl]-butan-1-one
CID 118662309
N,N-diethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 2838111
1-(1,5,5-Trimethylspiro[1,4-dihydro-2-benzazepine-3,1'-cyclohexane]-2-yl)ethanone
CID 2942724
N-(2-(1-benzylpiperidin-4-yl)ethyl)-N-methylacetamide
CID 9993507
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742718

Frequently Asked Questions

What is the IUPAC name of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one?
The IUPAC name of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one (CID 134787317) is 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one.
What is the SMILES notation for 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one?
The canonical SMILES for 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one is CCCC(=O)N1Cc2ccccc2CC2(CCCN(CCC)C2)C1.
What is the InChIKey of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one?
The InChIKey is XCBLVKRRUFDWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-3-8-20(24)23-15-19-10-6-5-9-18(19)14-21(17-23)11-7-13-22(16-21)12-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3.
What are the key properties of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one?
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)butan-1-one is sourced from PubChem (CID 134787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).