2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

C14H20Cl3N3O2S — CID 119267761

IUPAC2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCCC(N)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C14H19Cl2N3O2S.ClH/c1-19(14(21)12(17)5-6-22-2)8-13(20)18-9-3-4-10(15)11(16)7-9;/h3-4,7,12H,5-6,8,17H2,1-2H3,(H,18,20);1H
InChIKeyMFMZHJGTFSDOGY-UHFFFAOYSA-N
MW400.76 g/mol
LogP2.89
Rot. Bonds7

About 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride

2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119267761) has the molecular formula C14H20Cl3N3O2S and a molecular weight of 400.76 g/mol. Its IUPAC name is 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119267761
Molecular FormulaC14H20Cl3N3O2S
Molecular Weight400.76 g/mol
Exact Mass399.03
IUPAC Name2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCCC(N)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C14H19Cl2N3O2S.ClH/c1-19(14(21)12(17)5-6-22-2)8-13(20)18-9-3-4-10(15)11(16)7-9;/h3-4,7,12H,5-6,8,17H2,1-2H3,(H,18,20);1H
InChIKeyMFMZHJGTFSDOGY-UHFFFAOYSA-N
XLogP2.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-ethyl-N-methylbutanamide
CID 112791638
3-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,2-dimethyl-3-phenylpropanamide
CID 119682920
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
4-(carbamoylamino)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 30091289
(2R)-2-amino-N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanylbutanamide
CID 104907677
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 61163777

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride (CID 119267761) is 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is CSCCC(N)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is MFMZHJGTFSDOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2S.ClH/c1-19(14(21)12(17)5-6-22-2)8-13(20)18-9-3-4-10(15)11(16)7-9;/h3-4,7,12H,5-6,8,17H2,1-2H3,(H,18,20);1H.
What are the key properties of 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride?
2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 400.76 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).