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

C23H25FN4O3 — CID 18693909

IUPAC2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CC(=O)O
InChIInChI=1S/C23H25FN4O3/c1-14(16-9-10-17(19(24)11-16)15-7-5-4-6-8-15)22-18(12-21(29)30)20(27-31-22)13-26-23(25)28(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26)(H,29,30)
InChIKeyGIJYKTUQLLPBHR-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.64
Rot. Bonds7

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

2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 18693909) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
PubChem CID18693909
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CC(=O)O
InChIInChI=1S/C23H25FN4O3/c1-14(16-9-10-17(19(24)11-16)15-7-5-4-6-8-15)22-18(12-21(29)30)20(27-31-22)13-26-23(25)28(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26)(H,29,30)
InChIKeyGIJYKTUQLLPBHR-UHFFFAOYSA-N
XLogP3.64
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.64
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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Related Compounds

2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
CID 18693359
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid
CID 18693838
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
CID 18693794
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
1-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-2-methylguanidine
CID 18693704
4-(dimethylamino)-N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboximidamide
CID 54245562
N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-5-yl]piperidine-1-carboximidamide
CID 18693975
2-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 54468409
N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
CID 54302665
N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 18693667
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57216869

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (CID 18693909) is 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-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]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CC(=O)O.
What is the InChIKey of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is GIJYKTUQLLPBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-14(16-9-10-17(19(24)11-16)15-7-5-4-6-8-15)22-18(12-21(29)30)20(27-31-22)13-26-23(25)28(2)3/h4-11,14H,12-13H2,1-3H3,(H2,25,26)(H,29,30).
What are the key properties of 2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
2-[3-[[[amino(dimethylamino)methylidene]amino]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 3.64, 7 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]methyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 18693909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).