N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide

C25H32Cl2N2O3 — CID 132616680

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C25H32Cl2N2O3/c1-5-22(24(31)28-25(2,3)4)29(17-19-20(26)13-9-14-21(19)27)23(30)15-10-16-32-18-11-7-6-8-12-18/h6-9,11-14,22H,5,10,15-17H2,1-4H3,(H,28,31)
InChIKeyJJRBGQUZWOMGMW-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.87
Rot. Bonds10

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide (PubChem CID 132616680) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
PubChem CID132616680
Molecular FormulaC25H32Cl2N2O3
Molecular Weight479.45 g/mol
Exact Mass478.18
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C25H32Cl2N2O3/c1-5-22(24(31)28-25(2,3)4)29(17-19-20(26)13-9-14-21(19)27)23(30)15-10-16-32-18-11-7-6-8-12-18/h6-9,11-14,22H,5,10,15-17H2,1-4H3,(H,28,31)
InChIKeyJJRBGQUZWOMGMW-UHFFFAOYSA-N
XLogP5.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132712901
N-tert-butyl-2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132708573
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132945433
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721104
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100543703
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133194185
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100586413
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209
N-tert-butyl-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132713727
N-tert-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132615423
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132633926
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 132629921

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide (CID 132616680) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
The InChIKey is JJRBGQUZWOMGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-5-22(24(31)28-25(2,3)4)29(17-19-20(26)13-9-14-21(19)27)23(30)15-10-16-32-18-11-7-6-8-12-18/h6-9,11-14,22H,5,10,15-17H2,1-4H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide has a molecular weight of 479.45 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide is sourced from PubChem (CID 132616680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).