4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide

C21H24BrClN2O2 — CID 19208111

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N/N=C/c2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C21H24BrClN2O2/c1-21(2,3)16-9-10-19(18(22)13-16)27-11-5-8-20(26)25-24-14-15-6-4-7-17(23)12-15/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,25,26)/b24-14+
InChIKeyXNMBOHFXXHSNAV-ZVHZXABRSA-N
MW451.79 g/mol
LogP5.71
Rot. Bonds7

About 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide (PubChem CID 19208111) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
PubChem CID19208111
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N/N=C/c2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C21H24BrClN2O2/c1-21(2,3)16-9-10-19(18(22)13-16)27-11-5-8-20(26)25-24-14-15-6-4-7-17(23)12-15/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,25,26)/b24-14+
InChIKeyXNMBOHFXXHSNAV-ZVHZXABRSA-N
XLogP5.71
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]butanamide
CID 19208172
N'-[(3-bromo-4-butoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 3901607
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
CID 19208179
4-(4-chloro-2-methylphenoxy)-N-[(3-hydroxyphenyl)methylideneamino]butanamide
CID 5083065
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
CID 135804987
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
2-(2-bromo-4-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924477
2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4922177

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide (CID 19208111) is 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide is CC(C)(C)c1ccc(OCCCC(=O)N/N=C/c2cccc(Cl)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide?
The InChIKey is XNMBOHFXXHSNAV-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c1-21(2,3)16-9-10-19(18(22)13-16)27-11-5-8-20(26)25-24-14-15-6-4-7-17(23)12-15/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,25,26)/b24-14+.
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide has a molecular weight of 451.79 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-chlorophenyl)methylideneamino]butanamide is sourced from PubChem (CID 19208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).