2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H30Cl2N2O3S — CID 55408233

IUPAC2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCCOC1CCCCC1
InChIInChI=1S/C21H30Cl2N2O3S/c1-29-13-10-19(25-20(26)17-9-8-15(22)14-18(17)23)21(27)24-11-5-12-28-16-6-3-2-4-7-16/h8-9,14,16,19H,2-7,10-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyBJPTZQCSFNSEIR-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.70
Rot. Bonds11

About 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55408233) has the molecular formula C21H30Cl2N2O3S and a molecular weight of 461.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55408233
Molecular FormulaC21H30Cl2N2O3S
Molecular Weight461.46 g/mol
Exact Mass460.14
IUPAC Name2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCCOC1CCCCC1
InChIInChI=1S/C21H30Cl2N2O3S/c1-29-13-10-19(25-20(26)17-9-8-15(22)14-18(17)23)21(27)24-11-5-12-28-16-6-3-2-4-7-16/h8-9,14,16,19H,2-7,10-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyBJPTZQCSFNSEIR-UHFFFAOYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
N-[1-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55847460
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2-bromo-4-chloro-N-(3-cyclohexyloxypropyl)benzamide
CID 103763503
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55408233) is 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCCOC1CCCCC1.
What is the InChIKey of 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BJPTZQCSFNSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3S/c1-29-13-10-19(25-20(26)17-9-8-15(22)14-18(17)23)21(27)24-11-5-12-28-16-6-3-2-4-7-16/h8-9,14,16,19H,2-7,10-13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 461.46 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55408233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).