(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide

C13H15ClFN3O2 — CID 145174212

IUPAC(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide
SMILES[H]/N=C(\C)NC(=O)/C(=C\NCc1cc(F)cc(Cl)c1)OC
InChIInChI=1S/C13H15ClFN3O2/c1-8(16)18-13(19)12(20-2)7-17-6-9-3-10(14)5-11(15)4-9/h3-5,7,17H,6H2,1-2H3,(H2,16,18,19)/b12-7+
InChIKeyXBXGYFJTTNIBCF-KPKJPENVSA-N
MW299.73 g/mol
LogP2.17
Rot. Bonds5

About (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide

(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide (PubChem CID 145174212) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide
PubChem CID145174212
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide
SMILES[H]/N=C(\C)NC(=O)/C(=C\NCc1cc(F)cc(Cl)c1)OC
InChIInChI=1S/C13H15ClFN3O2/c1-8(16)18-13(19)12(20-2)7-17-6-9-3-10(14)5-11(15)4-9/h3-5,7,17H,6H2,1-2H3,(H2,16,18,19)/b12-7+
InChIKeyXBXGYFJTTNIBCF-KPKJPENVSA-N
XLogP2.17
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide?
The IUPAC name of (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide (CID 145174212) is (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide.
What is the SMILES notation for (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide?
The canonical SMILES for (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide is [H]/N=C(\C)NC(=O)/C(=C\NCc1cc(F)cc(Cl)c1)OC.
What is the InChIKey of (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide?
The InChIKey is XBXGYFJTTNIBCF-KPKJPENVSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-8(16)18-13(19)12(20-2)7-17-6-9-3-10(14)5-11(15)4-9/h3-5,7,17H,6H2,1-2H3,(H2,16,18,19)/b12-7+.
What are the key properties of (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide?
(E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide has a molecular weight of 299.73 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-chloro-5-fluorophenyl)methylamino]-N-ethanimidoyl-2-methoxyprop-2-enamide is sourced from PubChem (CID 145174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).