N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide

C20H17F2N3O — CID 118714233

IUPACN'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide
SMILESN/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2N3O/c21-17-9-8-13(10-18(17)22)12-24-25-20(23)11-19(26)16-7-3-5-14-4-1-2-6-15(14)16/h1-10,12,19,26H,11H2,(H2,23,25)/b24-12+
InChIKeyTXRCUCMGJDADMA-WYMPLXKRSA-N
MW353.37 g/mol
LogP3.93
Rot. Bonds5

About N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide

N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide (PubChem CID 118714233) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide.

Molecular Properties

Compound NameN'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide
PubChem CID118714233
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC NameN'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide
SMILESN/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2N3O/c21-17-9-8-13(10-18(17)22)12-24-25-20(23)11-19(26)16-7-3-5-14-4-1-2-6-15(14)16/h1-10,12,19,26H,11H2,(H2,23,25)/b24-12+
InChIKeyTXRCUCMGJDADMA-WYMPLXKRSA-N
XLogP3.93
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide?
The IUPAC name of N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide (CID 118714233) is N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide.
What is the SMILES notation for N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide?
The canonical SMILES for N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide is N/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccc(F)c(F)c1.
What is the InChIKey of N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide?
The InChIKey is TXRCUCMGJDADMA-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H17F2N3O/c21-17-9-8-13(10-18(17)22)12-24-25-20(23)11-19(26)16-7-3-5-14-4-1-2-6-15(14)16/h1-10,12,19,26H,11H2,(H2,23,25)/b24-12+.
What are the key properties of N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide?
N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide has a molecular weight of 353.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3,4-difluorophenyl)methylideneamino]-3-hydroxy-3-naphthalen-1-ylpropanimidamide is sourced from PubChem (CID 118714233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).