3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one

C25H39N3O2 — CID 134788772

IUPAC3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one
SMILESCN(C)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCOCC2)C1
InChIInChI=1S/C25H39N3O2/c1-26(2)14-9-24(29)27-19-23-8-4-3-7-22(23)17-25(20-27)12-5-6-13-28(25)18-21-10-15-30-16-11-21/h3-4,7-8,21H,5-6,9-20H2,1-2H3
InChIKeyOBJMVRHCTRXOLO-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.17
Rot. Bonds5

About 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one

3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one (PubChem CID 134788772) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one
PubChem CID134788772
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one
SMILESCN(C)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCOCC2)C1
InChIInChI=1S/C25H39N3O2/c1-26(2)14-9-24(29)27-19-23-8-4-3-7-22(23)17-25(20-27)12-5-6-13-28(25)18-21-10-15-30-16-11-21/h3-4,7-8,21H,5-6,9-20H2,1-2H3
InChIKeyOBJMVRHCTRXOLO-UHFFFAOYSA-N
XLogP3.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide
CID 24817644
1-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-2-methylpropan-1-one
CID 134788343
2-(2-Methylpropanoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547370
2-(Oxane-4-carbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547377
2-methyl-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 118740540
1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 118740542
11-[(3,4-Difluorophenyl)methyl]-7-ethyl-3-oxa-7,11-diazaspiro[5.6]dodecan-8-one
CID 124075371
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-2-methylpropan-1-one
CID 134787842
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790922
cyclopentyl-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)methanone
CID 134787331
2-methyl-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
CID 134788599
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
CID 134789077

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one (CID 134788772) is 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one is CN(C)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCOCC2)C1.
What is the InChIKey of 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one?
The InChIKey is OBJMVRHCTRXOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-26(2)14-9-24(29)27-19-23-8-4-3-7-22(23)17-25(20-27)12-5-6-13-28(25)18-21-10-15-30-16-11-21/h3-4,7-8,21H,5-6,9-20H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one?
3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one has a molecular weight of 413.61 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]propan-1-one is sourced from PubChem (CID 134788772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).