(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide

C18H24FN3O3 — CID 143092629

IUPAC(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NCC1CCC(COc2ccc(C)c(F)c2)CO1
InChIInChI=1S/C18H24FN3O3/c1-12-2-4-15(6-17(12)19)24-10-13-3-5-16(25-11-13)9-22-18(23)14(7-20)8-21/h2,4,6-8,13,16,20H,3,5,9-11,21H2,1H3,(H,22,23)/b14-8+,20-7+
InChIKeyXIOBSMPFPWGAKC-CFFQUFNDSA-N
MW349.41 g/mol
LogP1.92
Rot. Bonds7

About (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide

(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide (PubChem CID 143092629) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide
PubChem CID143092629
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NCC1CCC(COc2ccc(C)c(F)c2)CO1
InChIInChI=1S/C18H24FN3O3/c1-12-2-4-15(6-17(12)19)24-10-13-3-5-16(25-11-13)9-22-18(23)14(7-20)8-21/h2,4,6-8,13,16,20H,3,5,9-11,21H2,1H3,(H,22,23)/b14-8+,20-7+
InChIKeyXIOBSMPFPWGAKC-CFFQUFNDSA-N
XLogP1.92
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide?
The IUPAC name of (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide (CID 143092629) is (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide is [H]/N=C/C(=C\N)C(=O)NCC1CCC(COc2ccc(C)c(F)c2)CO1.
What is the InChIKey of (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide?
The InChIKey is XIOBSMPFPWGAKC-CFFQUFNDSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-12-2-4-15(6-17(12)19)24-10-13-3-5-16(25-11-13)9-22-18(23)14(7-20)8-21/h2,4,6-8,13,16,20H,3,5,9-11,21H2,1H3,(H,22,23)/b14-8+,20-7+.
What are the key properties of (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide?
(E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide has a molecular weight of 349.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[[5-[(3-fluoro-4-methylphenoxy)methyl]oxan-2-yl]methyl]-2-methanimidoylprop-2-enamide is sourced from PubChem (CID 143092629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).