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

C21H26ClN3O — CID 44658121

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride
SMILESC[NH+]1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.[Cl-]
InChIInChI=1S/C21H25N3O.ClH/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;/h2-9H,10-16H2,1H3;1H
InChIKeyFLNPGRWHDIXJCK-UHFFFAOYSA-N
MW371.91 g/mol
LogP-1.72
Rot. Bonds2

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride (PubChem CID 44658121) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride
PubChem CID44658121
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride
SMILESC[NH+]1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.[Cl-]
InChIInChI=1S/C21H25N3O.ClH/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;/h2-9H,10-16H2,1H3;1H
InChIKeyFLNPGRWHDIXJCK-UHFFFAOYSA-N
XLogP-1.72
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 4519184
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857
2-(4-methylpiperazin-1-yl)-1-phenothiazin-10-ylethanone;hydrochloride
CID 2873620
1-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-piperidin-1-ylethanone
CID 130314342
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-oxophenothiazin-10-yl)ethanone
CID 66492591

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride (CID 44658121) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride is C[NH+]1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.[Cl-].
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride?
The InChIKey is FLNPGRWHDIXJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.ClH/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24;/h2-9H,10-16H2,1H3;1H.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride has a molecular weight of 371.91 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethanone chloride is sourced from PubChem (CID 44658121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).