N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

C27H25FN4O4 — CID 4210486

IUPACN-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H25FN4O4/c1-3-35-25-14-19(12-13-24(25)36-17-21-9-5-4-8-20(21)15-29)16-30-32-27(34)18(2)26(33)31-23-11-7-6-10-22(23)28/h4-14,16,18H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyQAGLNEOTINFNRE-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.40
Rot. Bonds10

About N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (PubChem CID 4210486) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
PubChem CID4210486
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC NameN-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H25FN4O4/c1-3-35-25-14-19(12-13-24(25)36-17-21-9-5-4-8-20(21)15-29)16-30-32-27(34)18(2)26(33)31-23-11-7-6-10-22(23)28/h4-14,16,18H,3,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyQAGLNEOTINFNRE-UHFFFAOYSA-N
XLogP4.40
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4989945
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
1-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylurea
CID 1348038
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 135716563
N'-[(E)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19658323
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126206323
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3904306
N-(2-bromophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-methylpropanediamide
CID 3897659
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
ethyl 2-[2-ethoxy-4-[[[3-(2-fluoroanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 4541109
N'-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8930776
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide
CID 3371502

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (CID 4210486) is N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The canonical SMILES for N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is CCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N.
What is the InChIKey of N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The InChIKey is QAGLNEOTINFNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-3-35-25-14-19(12-13-24(25)36-17-21-9-5-4-8-20(21)15-29)16-30-32-27(34)18(2)26(33)31-23-11-7-6-10-22(23)28/h4-14,16,18H,3,17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide has a molecular weight of 488.52 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is sourced from PubChem (CID 4210486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).