4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile

C23H28N4 — CID 154194875

IUPAC4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile
SMILESCC(CN1CCN(C#N)CC1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H28N4/c1-19(16-25-12-14-26(18-24)15-13-25)17-27-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)27/h2-9,19H,10-17H2,1H3
InChIKeyCLQOSHIIXSAWAY-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.66
Rot. Bonds4

About 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile

4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile (PubChem CID 154194875) has the molecular formula C23H28N4 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile
PubChem CID154194875
Molecular FormulaC23H28N4
Molecular Weight360.50 g/mol
Exact Mass360.23
IUPAC Name4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile
SMILESCC(CN1CCN(C#N)CC1)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H28N4/c1-19(16-25-12-14-26(18-24)15-13-25)17-27-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)27/h2-9,19H,10-17H2,1H3
InChIKeyCLQOSHIIXSAWAY-UHFFFAOYSA-N
XLogP3.66
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]-N-methylacetamide
CID 610404
5,6-dihydrobenzo[b][1]benzazepine-11-carbonitrile
CID 11160338
(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 5282318
2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-ol
CID 115873112
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 174711230
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 163835623
3-(2,3-dihydroindol-1-yl)-2-methylpropan-1-amine
CID 43174926
2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
CID 10300612
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 62994581
10-[3-(4-cyclopropylpiperazin-1-yl)-2-methylpropyl]-2-(trifluoromethyl)phenothiazine
CID 154302343

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile?
The IUPAC name of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile (CID 154194875) is 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile.
What is the SMILES notation for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile?
The canonical SMILES for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile is CC(CN1CCN(C#N)CC1)CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile?
The InChIKey is CLQOSHIIXSAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-19(16-25-12-14-26(18-24)15-13-25)17-27-22-8-4-2-6-20(22)10-11-21-7-3-5-9-23(21)27/h2-9,19H,10-17H2,1H3.
What are the key properties of 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile?
4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile has a molecular weight of 360.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methylpropyl]piperazine-1-carbonitrile is sourced from PubChem (CID 154194875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).