2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

C22H27BrN2O2 — CID 4922177

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(C=NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H27BrN2O2/c1-15(2)17-8-6-16(7-9-17)13-24-25-21(26)14-27-20-11-10-18(12-19(20)23)22(3,4)5/h6-13,15H,14H2,1-5H3,(H,25,26)
InChIKeyKEFRXVBNSRLRIP-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.40
Rot. Bonds6

About 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 4922177) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID4922177
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(C=NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H27BrN2O2/c1-15(2)17-8-6-16(7-9-17)13-24-25-21(26)14-27-20-11-10-18(12-19(20)23)22(3,4)5/h6-13,15H,14H2,1-5H3,(H,25,26)
InChIKeyKEFRXVBNSRLRIP-UHFFFAOYSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135588917
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173271
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6231186
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19207935
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 19165696
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3322844
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chloro-4-fluorophenyl)methylideneamino]acetamide
CID 4980952

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 4922177) is 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is CC(C)c1ccc(C=NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is KEFRXVBNSRLRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-15(2)17-8-6-16(7-9-17)13-24-25-21(26)14-27-20-11-10-18(12-19(20)23)22(3,4)5/h6-13,15H,14H2,1-5H3,(H,25,26).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 431.37 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4922177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).