1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone

C22H27N2O+ — CID 4519184

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C22H26N2O/c1-17-12-14-23(15-13-17)16-22(25)24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17H,10-16H2,1H3/p+1
InChIKeyZHWQVVWSFHSSAO-UHFFFAOYSA-O
MW335.47 g/mol
LogP2.76
Rot. Bonds2

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 4519184) has the molecular formula C22H27N2O+ and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID4519184
Molecular FormulaC22H27N2O+
Molecular Weight335.47 g/mol
Exact Mass335.21
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C22H26N2O/c1-17-12-14-23(15-13-17)16-22(25)24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17H,10-16H2,1H3/p+1
InChIKeyZHWQVVWSFHSSAO-UHFFFAOYSA-O
XLogP2.76
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
1-(2-chlorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2404153
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride
CID 44658121
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2392944
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CID 2351757
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CID 6955810
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 54816851
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 166010085
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone (CID 4519184) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone is CC1CC[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is ZHWQVVWSFHSSAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O/c1-17-12-14-23(15-13-17)16-22(25)24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17H,10-16H2,1H3/p+1.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 335.47 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 4519184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).