N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide

C24H30Cl2N2O3 — CID 132721105

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-12-13-21(25)22(26)16-19)23(29)11-8-15-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15,17H2,1-2H3,(H,27,30)
InChIKeyNBMVFYZDMRYQHW-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.49
Rot. Bonds12

About N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide (PubChem CID 132721105) 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]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
PubChem CID132721105
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-12-13-21(25)22(26)16-19)23(29)11-8-15-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15,17H2,1-2H3,(H,27,30)
InChIKeyNBMVFYZDMRYQHW-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-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100702586
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
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721104
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100694736
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 100527476
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100588328
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132721155
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide (CID 132721105) is N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
The InChIKey is NBMVFYZDMRYQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-3-4-14-27-24(30)18(2)28(17-19-12-13-21(25)22(26)16-19)23(29)11-8-15-31-20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide 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]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 132721105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).