1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride

C20H23Cl2NO — CID 134144303

IUPAC1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2ccccc2CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO.ClH/c21-19-9-7-18(8-10-19)20(23)6-3-13-22-14-11-16-4-1-2-5-17(16)12-15-22;/h1-2,4-5,7-10H,3,6,11-15H2;1H
InChIKeyAXTBQCFVPFLABZ-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.83
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride

1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride (PubChem CID 134144303) has the molecular formula C20H23Cl2NO and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride
PubChem CID134144303
Molecular FormulaC20H23Cl2NO
Molecular Weight364.32 g/mol
Exact Mass363.12
IUPAC Name1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCc2ccccc2CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO.ClH/c21-19-9-7-18(8-10-19)20(23)6-3-13-22-14-11-16-4-1-2-5-17(16)12-15-22;/h1-2,4-5,7-10H,3,6,11-15H2;1H
InChIKeyAXTBQCFVPFLABZ-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride with MolForge

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Related Compounds

Hptp
CID 171187
1-Propanone, 1-(4-chlorophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200370
4-[4-(4-Chlorophenyl)piperidin-1-yl]-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)butan-1-one
CID 21108114
1-Propanone, 1-(4-chlorophenyl)-3-(1-piperidinyl)-, hydrochloride
CID 199915
Cloroperone Hydrochloride
CID 41535
Cloroperone
CID 41536
N-(1-Phenylpropionyl)-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
CID 3083457
4-[6-(4-Chlorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-1-(4-fluorophenyl)butan-1-one
CID 155544891
6-Chloro-1''-phenethylspiro[1,2,3,4-tetrahydronaphthalene-2,4''-(hexahydropyridine)]-1-one
CID 10450758
1-(4-Chloro-phenyl)-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 10948383
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-tetrahydropyridine
CID 11382826
1-(4-Chloro-phenyl)-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970536

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride (CID 134144303) is 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CCc2ccccc2CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride?
The InChIKey is AXTBQCFVPFLABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO.ClH/c21-19-9-7-18(8-10-19)20(23)6-3-13-22-14-11-16-4-1-2-5-17(16)12-15-22;/h1-2,4-5,7-10H,3,6,11-15H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride?
1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride has a molecular weight of 364.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 134144303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).