(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide

C18H19Cl2FN4O — CID 143493478

IUPAC(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C18H19Cl2FN4O/c1-2-5-25-18(26)17(24)16(23)12-3-4-13(21)14(15(12)22)9-6-10(19)8-11(20)7-9/h3-4,6-8H,2,5,22-24H2,1H3,(H,25,26)/b17-16+
InChIKeyGNUCEEKLBIDZFA-WUKNDPDISA-N
MW397.28 g/mol
LogP3.49
Rot. Bonds5

About (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide

(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide (PubChem CID 143493478) has the molecular formula C18H19Cl2FN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide
PubChem CID143493478
Molecular FormulaC18H19Cl2FN4O
Molecular Weight397.28 g/mol
Exact Mass396.09
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C18H19Cl2FN4O/c1-2-5-25-18(26)17(24)16(23)12-3-4-13(21)14(15(12)22)9-6-10(19)8-11(20)7-9/h3-4,6-8H,2,5,22-24H2,1H3,(H,25,26)/b17-16+
InChIKeyGNUCEEKLBIDZFA-WUKNDPDISA-N
XLogP3.49
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.49
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-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide (CID 143493478) is (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cc(Cl)cc(Cl)c2)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The InChIKey is GNUCEEKLBIDZFA-WUKNDPDISA-N. The full InChI is InChI=1S/C18H19Cl2FN4O/c1-2-5-25-18(26)17(24)16(23)12-3-4-13(21)14(15(12)22)9-6-10(19)8-11(20)7-9/h3-4,6-8H,2,5,22-24H2,1H3,(H,25,26)/b17-16+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide has a molecular weight of 397.28 g/mol, XLogP of 3.49, 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-(3,5-dichlorophenyl)-4-fluorophenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).