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

C27H25FN4O4 — CID 4989945

IUPACN'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H25FN4O4/c1-2-35-25-15-19(11-12-24(25)36-18-21-8-4-3-7-20(21)16-29)17-30-32-27(34)14-13-26(33)31-23-10-6-5-9-22(23)28/h3-12,15,17H,2,13-14,18H2,1H3,(H,31,33)(H,32,34)
InChIKeySIEHZCYRPMDSDS-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.54
Rot. Bonds11

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

N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (PubChem CID 4989945) 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)butanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
PubChem CID4989945
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC NameN'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N
InChIInChI=1S/C27H25FN4O4/c1-2-35-25-15-19(11-12-24(25)36-18-21-8-4-3-7-20(21)16-29)17-30-32-27(34)14-13-26(33)31-23-10-6-5-9-22(23)28/h3-12,15,17H,2,13-14,18H2,1H3,(H,31,33)(H,32,34)
InChIKeySIEHZCYRPMDSDS-UHFFFAOYSA-N
XLogP4.54
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
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]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 4210486
1-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylurea
CID 1348038
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3904306
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]pentanamide
CID 110506813
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126206323
N'-[(E)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19658323
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4313414
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879
N'-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8930776

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?
The IUPAC name of N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (CID 4989945) is N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?
The canonical SMILES for N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1C#N.
What is the InChIKey of N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?
The InChIKey is SIEHZCYRPMDSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-2-35-25-15-19(11-12-24(25)36-18-21-8-4-3-7-20(21)16-29)17-30-32-27(34)14-13-26(33)31-23-10-6-5-9-22(23)28/h3-12,15,17H,2,13-14,18H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?
N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide has a molecular weight of 488.52 g/mol, XLogP of 4.54, 11 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)butanediamide is sourced from PubChem (CID 4989945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).