2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide

C24H30Cl2N2O3 — CID 132676675

IUPAC2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C24H30Cl2N2O3/c1-4-22(24(30)27-5-2)28(16-18-10-13-20(25)21(26)15-18)23(29)7-6-14-31-19-11-8-17(3)9-12-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,30)
InChIKeyZCJDRJMMUSICQG-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.40
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide

2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide (PubChem CID 132676675) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
PubChem CID132676675
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C24H30Cl2N2O3/c1-4-22(24(30)27-5-2)28(16-18-10-13-20(25)21(26)15-18)23(29)7-6-14-31-19-11-8-17(3)9-12-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,30)
InChIKeyZCJDRJMMUSICQG-UHFFFAOYSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.40
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-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679282
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132947097
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100694736
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132675066
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133259862
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide (CID 132676675) is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide?
The InChIKey is ZCJDRJMMUSICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-4-22(24(30)27-5-2)28(16-18-10-13-20(25)21(26)15-18)23(29)7-6-14-31-19-11-8-17(3)9-12-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,30).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide has a molecular weight of 465.42 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132676675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).