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

C20H25FN4O — CID 143493499

IUPAC(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cccc(C)c2C)c1N
InChIInChI=1S/C20H25FN4O/c1-4-10-25-20(26)19(24)18(23)14-8-9-15(21)16(17(14)22)13-7-5-6-11(2)12(13)3/h5-9H,4,10,22-24H2,1-3H3,(H,25,26)/b19-18+
InChIKeyRXXUZVMERJCBRO-VHEBQXMUSA-N
MW356.45 g/mol
LogP2.80
Rot. Bonds5

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

(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide (PubChem CID 143493499) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide
PubChem CID143493499
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cccc(C)c2C)c1N
InChIInChI=1S/C20H25FN4O/c1-4-10-25-20(26)19(24)18(23)14-8-9-15(21)16(17(14)22)13-7-5-6-11(2)12(13)3/h5-9H,4,10,22-24H2,1-3H3,(H,25,26)/b19-18+
InChIKeyRXXUZVMERJCBRO-VHEBQXMUSA-N
XLogP2.80
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.80
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'}

Analyze (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide (CID 143493499) is (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(N)=C(\N)c1ccc(F)c(-c2cccc(C)c2C)c1N.
What is the InChIKey of (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
The InChIKey is RXXUZVMERJCBRO-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-4-10-25-20(26)19(24)18(23)14-8-9-15(21)16(17(14)22)13-7-5-6-11(2)12(13)3/h5-9H,4,10,22-24H2,1-3H3,(H,25,26)/b19-18+.
What are the key properties of (E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide?
(E)-2,3-diamino-3-[2-amino-3-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide has a molecular weight of 356.45 g/mol, XLogP of 2.80, 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-(2,3-dimethylphenyl)-4-fluorophenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 143493499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).