N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide

C17H26Cl2N2OS — CID 95783880

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide
SMILESCCSCC[C@H](C)N(C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2OS/c1-5-23-9-8-13(2)20(3)12-17(22)21(4)11-14-6-7-15(18)16(19)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyZXIWPXZEYZBKOR-ZDUSSCGKSA-N
MW377.38 g/mol
LogP4.42
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide (PubChem CID 95783880) has the molecular formula C17H26Cl2N2OS and a molecular weight of 377.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide
PubChem CID95783880
Molecular FormulaC17H26Cl2N2OS
Molecular Weight377.38 g/mol
Exact Mass376.11
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide
SMILESCCSCC[C@H](C)N(C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2OS/c1-5-23-9-8-13(2)20(3)12-17(22)21(4)11-14-6-7-15(18)16(19)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyZXIWPXZEYZBKOR-ZDUSSCGKSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 112792453
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 55123171
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide
CID 61174614
N-[(3-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 112792374
N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 86990999
2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide;hydrochloride
CID 119683628
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
(2R)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,4-dimethylpentanamide
CID 93367571
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide (CID 95783880) is N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide is CCSCC[C@H](C)N(C)CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide?
The InChIKey is ZXIWPXZEYZBKOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26Cl2N2OS/c1-5-23-9-8-13(2)20(3)12-17(22)21(4)11-14-6-7-15(18)16(19)10-14/h6-7,10,13H,5,8-9,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide has a molecular weight of 377.38 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[[(2S)-4-ethylsulfanylbutan-2-yl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 95783880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).