N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

C21H24FN3O4 — CID 5040782

IUPACN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C21H24FN3O4/c1-3-11-29-18-10-9-15(12-19(18)28-4-2)14-23-25-21(27)13-20(26)24-17-8-6-5-7-16(17)22/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLHAIBYBAXLMGKM-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.49
Rot. Bonds10

About N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 5040782) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID5040782
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC
InChIInChI=1S/C21H24FN3O4/c1-3-11-29-18-10-9-15(12-19(18)28-4-2)14-23-25-21(27)13-20(26)24-17-8-6-5-7-16(17)22/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLHAIBYBAXLMGKM-UHFFFAOYSA-N
XLogP3.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.49
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-propoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5217446
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3904306
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5126791
N-(2-ethylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3643210
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 5040782) is N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is CCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)cc1OCC.
What is the InChIKey of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is LHAIBYBAXLMGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-3-11-29-18-10-9-15(12-19(18)28-4-2)14-23-25-21(27)13-20(26)24-17-8-6-5-7-16(17)22/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 401.44 g/mol, XLogP of 3.49, 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-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 5040782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).