N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride

C13H21ClN2OS — CID 119787006

IUPACN-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
SMILESCCSc1cccc(NC(=O)CCCNC)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-17-12-7-4-6-11(10-12)15-13(16)8-5-9-14-2;/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H,15,16);1H
InChIKeyOKNLSXUFQJBCET-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.16
Rot. Bonds7

About N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride

N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride (PubChem CID 119787006) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
PubChem CID119787006
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC NameN-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
SMILESCCSc1cccc(NC(=O)CCCNC)c1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-3-17-12-7-4-6-11(10-12)15-13(16)8-5-9-14-2;/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H,15,16);1H
InChIKeyOKNLSXUFQJBCET-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119770513
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
N-[3-(dimethylsulfamoyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119672919
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119892130
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119870392

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride (CID 119787006) is N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride is CCSc1cccc(NC(=O)CCCNC)c1.Cl.
What is the InChIKey of N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride?
The InChIKey is OKNLSXUFQJBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-3-17-12-7-4-6-11(10-12)15-13(16)8-5-9-14-2;/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H,15,16);1H.
What are the key properties of N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride?
N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119787006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).