1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine

C15H18F2N4O — CID 176988480

IUPAC1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine
SMILESC=CN/C(=N\C(C)CC(C)=O)N/N=C/c1c(F)cccc1F
InChIInChI=1S/C15H18F2N4O/c1-4-18-15(20-10(2)8-11(3)22)21-19-9-12-13(16)6-5-7-14(12)17/h4-7,9-10H,1,8H2,2-3H3,(H2,18,20,21)/b19-9+
InChIKeyMIZDVINLKZYCFJ-DJKKODMXSA-N
MW308.33 g/mol
LogP2.35
Rot. Bonds6

About 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine

1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine (PubChem CID 176988480) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine
PubChem CID176988480
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine
SMILESC=CN/C(=N\C(C)CC(C)=O)N/N=C/c1c(F)cccc1F
InChIInChI=1S/C15H18F2N4O/c1-4-18-15(20-10(2)8-11(3)22)21-19-9-12-13(16)6-5-7-14(12)17/h4-7,9-10H,1,8H2,2-3H3,(H2,18,20,21)/b19-9+
InChIKeyMIZDVINLKZYCFJ-DJKKODMXSA-N
XLogP2.35
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.35
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 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine?
The IUPAC name of 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine (CID 176988480) is 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine.
What is the SMILES notation for 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine?
The canonical SMILES for 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine is C=CN/C(=N\C(C)CC(C)=O)N/N=C/c1c(F)cccc1F.
What is the InChIKey of 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine?
The InChIKey is MIZDVINLKZYCFJ-DJKKODMXSA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-4-18-15(20-10(2)8-11(3)22)21-19-9-12-13(16)6-5-7-14(12)17/h4-7,9-10H,1,8H2,2-3H3,(H2,18,20,21)/b19-9+.
What are the key properties of 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine?
1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine has a molecular weight of 308.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,6-difluorophenyl)methylideneamino]-3-ethenyl-2-(4-oxopentan-2-yl)guanidine is sourced from PubChem (CID 176988480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).