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

C27H37N3O — CID 134789077

IUPAC1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C27H37N3O/c1-28(2)17-10-15-26(31)29-21-25-14-7-6-13-24(25)19-27(22-29)16-8-9-18-30(27)20-23-11-4-3-5-12-23/h3-7,11-14H,8-10,15-22H2,1-2H3
InChIKeyXOLSVSIYOKFJQZ-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.34
Rot. Bonds6

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

1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one (PubChem CID 134789077) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
PubChem CID134789077
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2Cc2ccccc2)C1
InChIInChI=1S/C27H37N3O/c1-28(2)17-10-15-26(31)29-21-25-14-7-6-13-24(25)19-27(22-29)16-8-9-18-30(27)20-23-11-4-3-5-12-23/h3-7,11-14H,8-10,15-22H2,1-2H3
InChIKeyXOLSVSIYOKFJQZ-UHFFFAOYSA-N
XLogP4.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Epsiprantel
CID 72026
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
1-(4-Benzhydrylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 718736
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
3-Methyl-1-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 773342
4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride
CID 23724279
3-[4-(Diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile
CID 741176
1-Benzhydryl-4-(cyclopropylcarbonyl)piperazine
CID 902950
N-(1-phenethyl-4-piperidyl)-N-benzylpropanamide
CID 14129724
N-benzyl-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 168279924
N-[(4-methylphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 168296913
N-benzyl-N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]propanamide
CID 137371461

Frequently Asked Questions

What is the IUPAC name of 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one (CID 134789077) is 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2Cc2ccccc2)C1.
What is the InChIKey of 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one?
The InChIKey is XOLSVSIYOKFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-28(2)17-10-15-26(31)29-21-25-14-7-6-13-24(25)19-27(22-29)16-8-9-18-30(27)20-23-11-4-3-5-12-23/h3-7,11-14H,8-10,15-22H2,1-2H3.
What are the key properties of 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one?
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one has a molecular weight of 419.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 134789077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).