4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride

C16H24Cl2N2OS — CID 66706673

IUPAC4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride
SMILESCN(C)C(=O)CCCSc1c(Cl)ccc2c1CCNCC2.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-19(2)15(20)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17;/h5-6,18H,3-4,7-11H2,1-2H3;1H
InChIKeyLKBBWQAWAULVBK-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.41
Rot. Bonds5

About 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride (PubChem CID 66706673) has the molecular formula C16H24Cl2N2OS and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride
PubChem CID66706673
Molecular FormulaC16H24Cl2N2OS
Molecular Weight363.35 g/mol
Exact Mass362.10
IUPAC Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride
SMILESCN(C)C(=O)CCCSc1c(Cl)ccc2c1CCNCC2.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-19(2)15(20)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17;/h5-6,18H,3-4,7-11H2,1-2H3;1H
InChIKeyLKBBWQAWAULVBK-UHFFFAOYSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate
CID 58073957
butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one
CID 66706640
butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
CID 158307396
butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one
CID 66707075
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 70375842
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 66707080
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one
CID 58073971
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride
CID 67382360
methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
CID 67386561
7-chloro-6-(1-phenylethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 66707071
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride
CID 66707042

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride?
The IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride (CID 66706673) is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride.
What is the SMILES notation for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride?
The canonical SMILES for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride is CN(C)C(=O)CCCSc1c(Cl)ccc2c1CCNCC2.Cl.
What is the InChIKey of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride?
The InChIKey is LKBBWQAWAULVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS.ClH/c1-19(2)15(20)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17;/h5-6,18H,3-4,7-11H2,1-2H3;1H.
What are the key properties of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride?
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride has a molecular weight of 363.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N,N-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 66706673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).