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

C20H30N2O — CID 155900592

IUPAC1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one
SMILESCCCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CC)C2
InChIInChI=1S/C20H30N2O/c1-3-11-21-12-9-20(10-13-21)14-17-7-5-6-8-18(17)15-22(16-20)19(23)4-2/h5-8H,3-4,9-16H2,1-2H3
InChIKeyDQCJYVLMYJHRMO-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.47
Rot. Bonds3

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

1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one (PubChem CID 155900592) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one
PubChem CID155900592
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one
SMILESCCCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CC)C2
InChIInChI=1S/C20H30N2O/c1-3-11-21-12-9-20(10-13-21)14-17-7-5-6-8-18(17)15-22(16-20)19(23)4-2/h5-8H,3-4,9-16H2,1-2H3
InChIKeyDQCJYVLMYJHRMO-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

phenyl-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)methanone
CID 134790585
2-amino-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 118740602
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 134789096
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632
2-(4-methoxyphenyl)-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 134788121
1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
CID 134789272
N-[2-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]-2-oxoethyl]acetamide
CID 134791012
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
CID 134790197
1-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butan-1-one
CID 134787226
(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
CID 134789678
N-[3-oxo-3-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]propyl]acetamide
CID 134790120

Frequently Asked Questions

What is the IUPAC name of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one?
The IUPAC name of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one (CID 155900592) is 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one.
What is the SMILES notation for 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one?
The canonical SMILES for 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one is CCCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CC)C2.
What is the InChIKey of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one?
The InChIKey is DQCJYVLMYJHRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-11-21-12-9-20(10-13-21)14-17-7-5-6-8-18(17)15-22(16-20)19(23)4-2/h5-8H,3-4,9-16H2,1-2H3.
What are the key properties of 1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one?
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.47, 3 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-4,4'-piperidine]-2-yl)propan-1-one is sourced from PubChem (CID 155900592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).