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

C20H19FN4O3 — CID 18693459

IUPAC2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C20H19FN4O3/c1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyOGUXDLIDZGYRQH-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.44
Rot. Bonds6

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

2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (PubChem CID 18693459) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
PubChem CID18693459
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C20H19FN4O3/c1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyOGUXDLIDZGYRQH-UHFFFAOYSA-N
XLogP3.44
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.44
H-Bond Donors ≤ 53
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-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
CID 54098847
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693618
2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693587
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
CID 18693794
1-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-2-methylguanidine
CID 18693704
1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693703
N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
CID 54302665
1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine
CID 70081885
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]-methylamino]acetic acid
CID 18693838
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
CID 18693971
methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57085329

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The IUPAC name of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (CID 18693459) is 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1.
What is the InChIKey of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The InChIKey is OGUXDLIDZGYRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24).
What are the key properties of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid has a molecular weight of 382.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is sourced from PubChem (CID 18693459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).