N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

C23H28Cl2N2O3 — CID 100702586

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C23H28Cl2N2O3/c1-16(2)26-23(29)17(3)27(15-18-11-12-20(24)21(25)14-18)22(28)10-7-13-30-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,16-17H,7,10,13,15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyAKRFRBFZKLBZER-KRWDZBQOSA-N
MW451.39 g/mol
LogP5.09
Rot. Bonds10

About N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 100702586) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID100702586
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C23H28Cl2N2O3/c1-16(2)26-23(29)17(3)27(15-18-11-12-20(24)21(25)14-18)22(28)10-7-13-30-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,16-17H,7,10,13,15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyAKRFRBFZKLBZER-KRWDZBQOSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.09
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-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721105
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100588328
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132947097
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507842
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507834
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100583958
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 132713346
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100704485
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132672268
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (CID 100702586) is N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is AKRFRBFZKLBZER-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-16(2)26-23(29)17(3)27(15-18-11-12-20(24)21(25)14-18)22(28)10-7-13-30-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,16-17H,7,10,13,15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 451.39 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100702586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).