N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide

C24H30Cl2N2O3 — CID 132721108

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H30Cl2N2O3/c1-17(23(30)27-24(2,3)4)28(16-18-12-13-19(25)15-21(18)26)22(29)11-8-14-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,17H,8,11,14,16H2,1-4H3,(H,27,30)
InChIKeyVJBVWWSIYWLWAN-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.48
Rot. Bonds9

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide (PubChem CID 132721108) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
PubChem CID132721108
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H30Cl2N2O3/c1-17(23(30)27-24(2,3)4)28(16-18-12-13-19(25)15-21(18)26)22(29)11-8-14-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,17H,8,11,14,16H2,1-4H3,(H,27,30)
InChIKeyVJBVWWSIYWLWAN-UHFFFAOYSA-N
XLogP5.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.48
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-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 132729858
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100580682
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132721636
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132717335
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100580642
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 132724251
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132719792
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 132620007
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
CID 100555164
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100686165
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide (CID 132721108) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The InChIKey is VJBVWWSIYWLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-17(23(30)27-24(2,3)4)28(16-18-12-13-19(25)15-21(18)26)22(29)11-8-14-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,17H,8,11,14,16H2,1-4H3,(H,27,30).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide has a molecular weight of 465.42 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 132721108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).