(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide

C19H21FN4O — CID 89354995

IUPAC(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide
SMILESC=N/C(C(=O)NCCC)=C(/N)c1cccc(-c2ccc(F)cc2)c1N
InChIInChI=1S/C19H21FN4O/c1-3-11-24-19(25)18(23-2)17(22)15-6-4-5-14(16(15)21)12-7-9-13(20)10-8-12/h4-10H,2-3,11,21-22H2,1H3,(H,24,25)/b18-17+
InChIKeyUDGKHMXIHMCRLK-ISLYRVAYSA-N
MW340.40 g/mol
LogP2.93
Rot. Bonds6

About (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide

(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide (PubChem CID 89354995) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide
PubChem CID89354995
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide
SMILESC=N/C(C(=O)NCCC)=C(/N)c1cccc(-c2ccc(F)cc2)c1N
InChIInChI=1S/C19H21FN4O/c1-3-11-24-19(25)18(23-2)17(22)15-6-4-5-14(16(15)21)12-7-9-13(20)10-8-12/h4-10H,2-3,11,21-22H2,1H3,(H,24,25)/b18-17+
InChIKeyUDGKHMXIHMCRLK-ISLYRVAYSA-N
XLogP2.93
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide?
The IUPAC name of (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide (CID 89354995) is (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide is C=N/C(C(=O)NCCC)=C(/N)c1cccc(-c2ccc(F)cc2)c1N.
What is the InChIKey of (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide?
The InChIKey is UDGKHMXIHMCRLK-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H21FN4O/c1-3-11-24-19(25)18(23-2)17(22)15-6-4-5-14(16(15)21)12-7-9-13(20)10-8-12/h4-10H,2-3,11,21-22H2,1H3,(H,24,25)/b18-17+.
What are the key properties of (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide?
(E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide has a molecular weight of 340.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[2-amino-3-(4-fluorophenyl)phenyl]-2-(methylideneamino)-N-propylprop-2-enamide is sourced from PubChem (CID 89354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).