2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

C22H23FN4O3 — CID 18693349

IUPAC2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N(C)C)c1CC(=O)O
InChIInChI=1S/C22H23FN4O3/c1-13(15-9-10-16(18(23)11-15)14-7-5-4-6-8-14)20-17(12-19(28)29)21(26-30-20)25-22(24)27(2)3/h4-11,13H,12H2,1-3H3,(H,28,29)(H2,24,25,26)
InChIKeyPOXIHKMBIFONGT-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 18693349) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
PubChem CID18693349
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N(C)C)c1CC(=O)O
InChIInChI=1S/C22H23FN4O3/c1-13(15-9-10-16(18(23)11-15)14-7-5-4-6-8-14)20-17(12-19(28)29)21(26-30-20)25-22(24)27(2)3/h4-11,13H,12H2,1-3H3,(H,28,29)(H2,24,25,26)
InChIKeyPOXIHKMBIFONGT-UHFFFAOYSA-N
XLogP3.77
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (CID 18693349) is 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is POXIHKMBIFONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-13(15-9-10-16(18(23)11-15)14-7-5-4-6-8-14)20-17(12-19(28)29)21(26-30-20)25-22(24)27(2)3/h4-11,13H,12H2,1-3H3,(H,28,29)(H2,24,25,26).
What are the key properties of 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[amino(dimethylamino)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 18693349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).