3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide

C26H36N2O6 — CID 16556056

IUPAC3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCCC(C)C)c(OC)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H36N2O6/c1-7-31-23-15-20(16-24(32-8-2)25(23)33-9-3)26(29)28-27-17-19-10-11-21(22(14-19)30-6)34-13-12-18(4)5/h10-11,14-18H,7-9,12-13H2,1-6H3,(H,28,29)/b27-17+
InChIKeyNTRAWEYSOJTGEJ-WPWMEQJKSA-N
MW472.58 g/mol
LogP5.08
Rot. Bonds14

About 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide

3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide (PubChem CID 16556056) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
PubChem CID16556056
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCCC(C)C)c(OC)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H36N2O6/c1-7-31-23-15-20(16-24(32-8-2)25(23)33-9-3)26(29)28-27-17-19-10-11-21(22(14-19)30-6)34-13-12-18(4)5/h10-11,14-18H,7-9,12-13H2,1-6H3,(H,28,29)/b27-17+
InChIKeyNTRAWEYSOJTGEJ-WPWMEQJKSA-N
XLogP5.08
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 8981647
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
4-(3-methylbutoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4927366
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 8979784
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6894142

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide (CID 16556056) is 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide is CCOc1cc(C(=O)N/N=C/c2ccc(OCCC(C)C)c(OC)c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide?
The InChIKey is NTRAWEYSOJTGEJ-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-7-31-23-15-20(16-24(32-8-2)25(23)33-9-3)26(29)28-27-17-19-10-11-21(22(14-19)30-6)34-13-12-18(4)5/h10-11,14-18H,7-9,12-13H2,1-6H3,(H,28,29)/b27-17+.
What are the key properties of 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide?
3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide has a molecular weight of 472.58 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 16556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).