N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C22H18F3N3O3 — CID 3337739

IUPACN'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)15-5-3-6-16(12-15)27-20(30)10-11-21(31)28-26-13-18-17-7-2-1-4-14(17)8-9-19(18)29/h1-9,12-13,29H,10-11H2,(H,27,30)(H,28,31)
InChIKeyPBPANCIMSCGVND-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.43
Rot. Bonds6

About N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 3337739) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID3337739
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC NameN'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)15-5-3-6-16(12-15)27-20(30)10-11-21(31)28-26-13-18-17-7-2-1-4-14(17)8-9-19(18)29/h1-9,12-13,29H,10-11H2,(H,27,30)(H,28,31)
InChIKeyPBPANCIMSCGVND-UHFFFAOYSA-N
XLogP4.43
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
N'-(anthracen-9-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5029379
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 135592720
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135562382
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135684747
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135765596
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135614936
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]undecanamide
CID 135738478

Frequently Asked Questions

What is the IUPAC name of N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 3337739) is N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is PBPANCIMSCGVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)15-5-3-6-16(12-15)27-20(30)10-11-21(31)28-26-13-18-17-7-2-1-4-14(17)8-9-19(18)29/h1-9,12-13,29H,10-11H2,(H,27,30)(H,28,31).
What are the key properties of N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 429.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 3337739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).