methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride

C15H23ClN2O3S — CID 119775526

IUPACmethyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCNCCCC(=O)Nc1cccc(CSCC(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-16-8-4-7-14(18)17-13-6-3-5-12(9-13)10-21-11-15(19)20-2;/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,17,18);1H
InChIKeyGADDJJMXNQLQCB-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.45
Rot. Bonds9

About methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride

methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride (PubChem CID 119775526) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
PubChem CID119775526
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
SMILESCNCCCC(=O)Nc1cccc(CSCC(=O)OC)c1.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-16-8-4-7-14(18)17-13-6-3-5-12(9-13)10-21-11-15(19)20-2;/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,17,18);1H
InChIKeyGADDJJMXNQLQCB-UHFFFAOYSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-[(1-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318856
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
methyl 2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetate
CID 167770282
methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
CID 119713738
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119787006
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
N-[3-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119770513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride (CID 119775526) is methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride is CNCCCC(=O)Nc1cccc(CSCC(=O)OC)c1.Cl.
What is the InChIKey of methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride?
The InChIKey is GADDJJMXNQLQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-16-8-4-7-14(18)17-13-6-3-5-12(9-13)10-21-11-15(19)20-2;/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H,17,18);1H.
What are the key properties of methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride?
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride is sourced from PubChem (CID 119775526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).