(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide

C19H23FN4O — CID 143493515

IUPAC(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(C)ccc2F)c1N
InChIInChI=1S/C19H23FN4O/c1-3-9-24-19(25)18(23)17(22)13-6-4-5-12(16(13)21)14-10-11(2)7-8-15(14)20/h4-8,10H,3,9,21-23H2,1-2H3,(H,24,25)/b18-17+
InChIKeyXUUXCYDITMTDOK-ISLYRVAYSA-N
MW342.42 g/mol
LogP2.50
Rot. Bonds5

About (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide (PubChem CID 143493515) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
PubChem CID143493515
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(C)ccc2F)c1N
InChIInChI=1S/C19H23FN4O/c1-3-9-24-19(25)18(23)17(22)13-6-4-5-12(16(13)21)14-10-11(2)7-8-15(14)20/h4-8,10H,3,9,21-23H2,1-2H3,(H,24,25)/b18-17+
InChIKeyXUUXCYDITMTDOK-ISLYRVAYSA-N
XLogP2.50
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide (CID 143493515) is (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1cccc(-c2cc(C)ccc2F)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide?
The InChIKey is XUUXCYDITMTDOK-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-3-9-24-19(25)18(23)17(22)13-6-4-5-12(16(13)21)14-10-11(2)7-8-15(14)20/h4-8,10H,3,9,21-23H2,1-2H3,(H,24,25)/b18-17+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-diamino-3-[2-amino-3-(2-fluoro-5-methylphenyl)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).