N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide

C26H27ClN2O3 — CID 5004235

IUPACN-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCOc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-26(2,3)21-9-13-24(14-10-21)32-16-15-31-23-11-7-19(8-12-23)18-28-29-25(30)20-5-4-6-22(27)17-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,30)
InChIKeyRDBVQDSTECRDML-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.86
Rot. Bonds8

About N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide

N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide (PubChem CID 5004235) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide
PubChem CID5004235
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC NameN-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide
SMILESCC(C)(C)c1ccc(OCCOc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C26H27ClN2O3/c1-26(2,3)21-9-13-24(14-10-21)32-16-15-31-23-11-7-19(8-12-23)18-28-29-25(30)20-5-4-6-22(27)17-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,30)
InChIKeyRDBVQDSTECRDML-UHFFFAOYSA-N
XLogP5.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.86
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

3-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 94847752
3-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5456482
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246369
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide
CID 6895131
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The IUPAC name of N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide (CID 5004235) is N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide.
What is the SMILES notation for N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The canonical SMILES for N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide is CC(C)(C)c1ccc(OCCOc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide?
The InChIKey is RDBVQDSTECRDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-26(2,3)21-9-13-24(14-10-21)32-16-15-31-23-11-7-19(8-12-23)18-28-29-25(30)20-5-4-6-22(27)17-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,30).
What are the key properties of N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide?
N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide has a molecular weight of 450.97 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide is sourced from PubChem (CID 5004235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).