N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide

C24H30Cl2N2O3 — CID 133257908

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-7-5-8-21(26)16-19)23(29)9-6-15-31-22-12-10-20(25)11-13-22/h5,7-8,10-13,16,18H,3-4,6,9,14-15,17H2,1-2H3,(H,27,30)
InChIKeyLNJUFPWYIHDUCI-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.49
Rot. Bonds12

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide (PubChem CID 133257908) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
PubChem CID133257908
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-7-5-8-21(26)16-19)23(29)9-6-15-31-22-12-10-20(25)11-13-22/h5,7-8,10-13,16,18H,3-4,6,9,14-15,17H2,1-2H3,(H,27,30)
InChIKeyLNJUFPWYIHDUCI-UHFFFAOYSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.49
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-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132947565
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336
(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100556136
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721105
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133151450
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 100537630
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
N-benzyl-4-(4-chlorophenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565727
N-benzyl-4-(4-chlorophenoxy)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565718

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide (CID 133257908) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide?
The InChIKey is LNJUFPWYIHDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-7-5-8-21(26)16-19)23(29)9-6-15-31-22-12-10-20(25)11-13-22/h5,7-8,10-13,16,18H,3-4,6,9,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide has a molecular weight of 465.42 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 133257908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).