4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide

C21H27BrN2O2 — CID 19202635

IUPAC4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
SMILESCCN(CC)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H27BrN2O2/c1-4-24(5-2)18-11-9-17(10-12-18)23-21(25)7-6-14-26-20-13-8-16(3)15-19(20)22/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)
InChIKeyXWORJCZHQXXARB-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.40
Rot. Bonds9

About 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide

4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide (PubChem CID 19202635) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
PubChem CID19202635
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
SMILESCCN(CC)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1
InChIInChI=1S/C21H27BrN2O2/c1-4-24(5-2)18-11-9-17(10-12-18)23-21(25)7-6-14-26-20-13-8-16(3)15-19(20)22/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)
InChIKeyXWORJCZHQXXARB-UHFFFAOYSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 19202578
4-(4-chloro-3,5-dimethylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19191158
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
4-(2-bromo-4-methylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201602
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide (CID 19202635) is 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide is CCN(CC)c1ccc(NC(=O)CCCOc2ccc(C)cc2Br)cc1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The InChIKey is XWORJCZHQXXARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-4-24(5-2)18-11-9-17(10-12-18)23-21(25)7-6-14-26-20-13-8-16(3)15-19(20)22/h8-13,15H,4-7,14H2,1-3H3,(H,23,25).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide has a molecular weight of 419.36 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide is sourced from PubChem (CID 19202635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).