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

C23H31BrN2O2 — CID 19206319

IUPAC4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
SMILESCCN(CC)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1
InChIInChI=1S/C23H31BrN2O2/c1-5-26(6-2)20-12-10-19(11-13-20)25-23(27)8-7-15-28-22-14-9-18(17(3)4)16-21(22)24/h9-14,16-17H,5-8,15H2,1-4H3,(H,25,27)
InChIKeyCPLBIKBCAMUIMY-UHFFFAOYSA-N
MW447.42 g/mol
LogP6.22
Rot. Bonds10

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

4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide (PubChem CID 19206319) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
PubChem CID19206319
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Name4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
SMILESCCN(CC)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1
InChIInChI=1S/C23H31BrN2O2/c1-5-26(6-2)20-12-10-19(11-13-20)25-23(27)8-7-15-28-22-14-9-18(17(3)4)16-21(22)24/h9-14,16-17H,5-8,15H2,1-4H3,(H,25,27)
InChIKeyCPLBIKBCAMUIMY-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 56.22
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-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19202635
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-propan-2-ylphenoxy)-N-butan-2-ylbutanamide
CID 19206333
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide (CID 19206319) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide is CCN(CC)c1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1.
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
The InChIKey is CPLBIKBCAMUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c1-5-26(6-2)20-12-10-19(11-13-20)25-23(27)8-7-15-28-22-14-9-18(17(3)4)16-21(22)24/h9-14,16-17H,5-8,15H2,1-4H3,(H,25,27).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide?
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide has a molecular weight of 447.42 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide is sourced from PubChem (CID 19206319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).