N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

C29H26FN3O4 — CID 3904306

IUPACN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C29H26FN3O4/c1-2-36-27-16-20(18-31-33-29(35)17-28(34)32-25-13-6-5-12-24(25)30)14-15-26(27)37-19-22-10-7-9-21-8-3-4-11-23(21)22/h3-16,18H,2,17,19H2,1H3,(H,32,34)(H,33,35)
InChIKeyGOSYIQMZTNFAFO-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.44
Rot. Bonds10

About N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 3904306) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID3904306
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC NameN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C29H26FN3O4/c1-2-36-27-16-20(18-31-33-29(35)17-28(34)32-25-13-6-5-12-24(25)30)14-15-26(27)37-19-22-10-7-9-21-8-3-4-11-23(21)22/h3-16,18H,2,17,19H2,1H3,(H,32,34)(H,33,35)
InChIKeyGOSYIQMZTNFAFO-UHFFFAOYSA-N
XLogP5.44
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 4519852
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 132913572
N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4538002
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4313414
N'-[(E)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 19658408
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanediamide
CID 5027683
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908
N'-[(E)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19658323
N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4989945
N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]pentanamide
CID 110506813

Frequently Asked Questions

What is the IUPAC name of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 3904306) is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2F)ccc1OCc1cccc2ccccc12.
What is the InChIKey of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is GOSYIQMZTNFAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-2-36-27-16-20(18-31-33-29(35)17-28(34)32-25-13-6-5-12-24(25)30)14-15-26(27)37-19-22-10-7-9-21-8-3-4-11-23(21)22/h3-16,18H,2,17,19H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 499.54 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 3904306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).