4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

C24H28BrN3O3 — CID 108923977

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCc2cccc(NC(=O)CC#N)c2)c(Br)c1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)18-9-10-21(20(25)15-18)31-13-5-8-22(29)27-16-17-6-4-7-19(14-17)28-23(30)11-12-26/h4,6-7,9-10,14-15H,5,8,11,13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDPDCYORCCXDORF-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.07
Rot. Bonds9

About 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (PubChem CID 108923977) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
PubChem CID108923977
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCc2cccc(NC(=O)CC#N)c2)c(Br)c1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)18-9-10-21(20(25)15-18)31-13-5-8-22(29)27-16-17-6-4-7-19(14-17)28-23(30)11-12-26/h4,6-7,9-10,14-15H,5,8,11,13,16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDPDCYORCCXDORF-UHFFFAOYSA-N
XLogP5.07
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-cyano-N-[3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923905
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide (CID 108923977) is 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NCc2cccc(NC(=O)CC#N)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
The InChIKey is DPDCYORCCXDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-24(2,3)18-9-10-21(20(25)15-18)31-13-5-8-22(29)27-16-17-6-4-7-19(14-17)28-23(30)11-12-26/h4,6-7,9-10,14-15H,5,8,11,13,16H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide has a molecular weight of 486.41 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide is sourced from PubChem (CID 108923977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).