1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one

C22H27N3O — CID 89190365

IUPAC1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
SMILESNc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C22H27N3O/c23-19-11-10-18-9-8-17-6-2-3-7-20(17)25(21(18)16-19)22(26)12-15-24-13-4-1-5-14-24/h2-3,6-7,10-11,16H,1,4-5,8-9,12-15,23H2
InChIKeyJCZKJHHINNONJF-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.91
Rot. Bonds3

About 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one

1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one (PubChem CID 89190365) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
PubChem CID89190365
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
SMILESNc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C22H27N3O/c23-19-11-10-18-9-8-17-6-2-3-7-20(17)25(21(18)16-19)22(26)12-15-24-13-4-1-5-14-24/h2-3,6-7,10-11,16H,1,4-5,8-9,12-15,23H2
InChIKeyJCZKJHHINNONJF-UHFFFAOYSA-N
XLogP3.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
11-(3-piperidin-1-ylpropyl)-5,6-dihydrobenzo[b][1]benzazepin-2-amine
CID 89190385
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone
CID 130314398
1-(6-amino-2,3-dihydroindol-1-yl)-2-piperidin-1-ylethanone
CID 20773361
1-[2-(methoxymethylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-morpholin-4-ylpropan-1-one
CID 130318043
N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
CID 1389537
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
CID 2887985
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 13064308
1-(7-amino-2,3-dihydroindol-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 114455890

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one (CID 89190365) is 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one is Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2.
What is the InChIKey of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one?
The InChIKey is JCZKJHHINNONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c23-19-11-10-18-9-8-17-6-2-3-7-20(17)25(21(18)16-19)22(26)12-15-24-13-4-1-5-14-24/h2-3,6-7,10-11,16H,1,4-5,8-9,12-15,23H2.
What are the key properties of 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one?
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one has a molecular weight of 349.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 89190365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).