N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C25H23N3O4 — CID 126365396

IUPACN-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccccc3C#N)cc2)cc1OC
InChIInChI=1S/C25H23N3O4/c1-30-23-12-9-19(13-24(23)31-2)14-25(29)28-27-16-18-7-10-22(11-8-18)32-17-21-6-4-3-5-20(21)15-26/h3-13,16H,14,17H2,1-2H3,(H,28,29)/b27-16+
InChIKeyFBCVKXCAUHTIHF-JVWAILMASA-N
MW429.48 g/mol
LogP3.85
Rot. Bonds9

About N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126365396) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID126365396
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccccc3C#N)cc2)cc1OC
InChIInChI=1S/C25H23N3O4/c1-30-23-12-9-19(13-24(23)31-2)14-25(29)28-27-16-18-7-10-22(11-8-18)32-17-21-6-4-3-5-20(21)15-26/h3-13,16H,14,17H2,1-2H3,(H,28,29)/b27-16+
InChIKeyFBCVKXCAUHTIHF-JVWAILMASA-N
XLogP3.85
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4046923
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 4561831
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5109215
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7025797
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1018695
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 4230804
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4015563
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 126365396) is N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2ccc(OCc3ccccc3C#N)cc2)cc1OC.
What is the InChIKey of N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is FBCVKXCAUHTIHF-JVWAILMASA-N. The full InChI is InChI=1S/C25H23N3O4/c1-30-23-12-9-19(13-24(23)31-2)14-25(29)28-27-16-18-7-10-22(11-8-18)32-17-21-6-4-3-5-20(21)15-26/h3-13,16H,14,17H2,1-2H3,(H,28,29)/b27-16+.
What are the key properties of N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 429.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126365396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).