N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C27H38N2O3 — CID 6298217

IUPACN-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCCCCOc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O3/c1-7-8-17-31-23-13-9-21(10-14-23)18-28-29-25(30)19-32-24-15-11-22(12-16-24)27(5,6)20-26(2,3)4/h9-16,18H,7-8,17,19-20H2,1-6H3,(H,29,30)/b28-18+
InChIKeySTUUFHZUXZBQST-MTDXEUNCSA-N
MW438.61 g/mol
LogP6.11
Rot. Bonds11

About N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 6298217) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID6298217
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCCCCOc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H38N2O3/c1-7-8-17-31-23-13-9-21(10-14-23)18-28-29-25(30)19-32-24-15-11-22(12-16-24)27(5,6)20-26(2,3)4/h9-16,18H,7-8,17,19-20H2,1-6H3,(H,29,30)/b28-18+
InChIKeySTUUFHZUXZBQST-MTDXEUNCSA-N
XLogP6.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
CID 4592923
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 7039350
2-(4-butoxyphenoxy)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 3562472
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
2-(4-bromophenoxy)-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 6043296
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
2-[4-(2-phenylpropan-2-yl)phenoxy]-N-[(E)-(4-propoxyphenyl)methylideneamino]acetamide
CID 19189783
N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 5194764
N-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3098172
2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680
2-(4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190683

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 6298217) is N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CCCCOc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is STUUFHZUXZBQST-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-8-17-31-23-13-9-21(10-14-23)18-28-29-25(30)19-32-24-15-11-22(12-16-24)27(5,6)20-26(2,3)4/h9-16,18H,7-8,17,19-20H2,1-6H3,(H,29,30)/b28-18+.
What are the key properties of N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 438.61 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 6298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).