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

C23H26BrN3O3 — CID 108922519

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(NC(=O)CC#N)cc2)c(Br)c1
InChIInChI=1S/C23H26BrN3O3/c1-23(2,3)16-6-11-20(19(24)15-16)30-14-4-5-21(28)26-17-7-9-18(10-8-17)27-22(29)12-13-25/h6-11,15H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJGDYAMAWISWOPN-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.40
Rot. Bonds8

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

4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide (PubChem CID 108922519) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
PubChem CID108922519
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(NC(=O)CC#N)cc2)c(Br)c1
InChIInChI=1S/C23H26BrN3O3/c1-23(2,3)16-6-11-20(19(24)15-16)30-14-4-5-21(28)26-17-7-9-18(10-8-17)27-22(29)12-13-25/h6-11,15H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyJGDYAMAWISWOPN-UHFFFAOYSA-N
XLogP5.40
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.40
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-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108923977
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 19202115
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
methyl 5-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108757356
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide (CID 108922519) is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(NC(=O)CC#N)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide?
The InChIKey is JGDYAMAWISWOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-23(2,3)16-6-11-20(19(24)15-16)30-14-4-5-21(28)26-17-7-9-18(10-8-17)27-22(29)12-13-25/h6-11,15H,4-5,12,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide has a molecular weight of 472.38 g/mol, XLogP of 5.40, 8 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-[4-[(2-cyanoacetyl)amino]phenyl]butanamide is sourced from PubChem (CID 108922519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).