N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C24H28F3N3O4 — CID 5239743

IUPACN'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC
InChIInChI=1S/C24H28F3N3O4/c1-3-4-5-14-34-23-17(8-6-11-20(23)33-2)16-28-30-22(32)13-12-21(31)29-19-10-7-9-18(15-19)24(25,26)27/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIBDDAPCRUWPVTK-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.15
Rot. Bonds12

About N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 5239743) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID5239743
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC
InChIInChI=1S/C24H28F3N3O4/c1-3-4-5-14-34-23-17(8-6-11-20(23)33-2)16-28-30-22(32)13-12-21(31)29-19-10-7-9-18(15-19)24(25,26)27/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIBDDAPCRUWPVTK-UHFFFAOYSA-N
XLogP5.15
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3910509
N-(2,3-dimethylphenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]butanediamide
CID 3270963
N-(3,4-dichlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4019007
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3495029
N-(4-chlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4651811
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]tetradecanamide
CID 51060988
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5244595
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 5239743) is N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is CCCCCOc1c(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC.
What is the InChIKey of N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is IBDDAPCRUWPVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-3-4-5-14-34-23-17(8-6-11-20(23)33-2)16-28-30-22(32)13-12-21(31)29-19-10-7-9-18(15-19)24(25,26)27/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 479.50 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 5239743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).