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

C20H23Cl2NO — CID 134141354

IUPAC1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO.ClH/c21-19-11-9-17(10-12-19)20(23)8-4-14-22-13-3-7-16-5-1-2-6-18(16)15-22;/h1-2,5-6,9-12H,3-4,7-8,13-15H2;1H
InChIKeyFPDLYMXLPOEFDP-UHFFFAOYSA-N
MW364.32 g/mol
LogP5.17
Rot. Bonds5

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

1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride (PubChem CID 134141354) has the molecular formula C20H23Cl2NO and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
PubChem CID134141354
Molecular FormulaC20H23Cl2NO
Molecular Weight364.32 g/mol
Exact Mass363.12
IUPAC Name1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO.ClH/c21-19-11-9-17(10-12-19)20(23)8-4-14-22-13-3-7-16-5-1-2-6-18(16)15-22;/h1-2,5-6,9-12H,3-4,7-8,13-15H2;1H
InChIKeyFPDLYMXLPOEFDP-UHFFFAOYSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride (CID 134141354) is 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
The InChIKey is FPDLYMXLPOEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO.ClH/c21-19-11-9-17(10-12-19)20(23)8-4-14-22-13-3-7-16-5-1-2-6-18(16)15-22;/h1-2,5-6,9-12H,3-4,7-8,13-15H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride?
1-(4-chlorophenyl)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride has a molecular weight of 364.32 g/mol, XLogP of 5.17, 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-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 134141354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).