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

C21H20N4O4 — CID 18693618

IUPAC2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C21H20N4O4/c1-13(17-11-18(29-25-17)24-21(22)23-12-19(26)27)15-8-5-9-16(10-15)20(28)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyAYJHCLSSCXGCDN-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.87
Rot. Bonds7

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

2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (PubChem CID 18693618) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
PubChem CID18693618
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C21H20N4O4/c1-13(17-11-18(29-25-17)24-21(22)23-12-19(26)27)15-8-5-9-16(10-15)20(28)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyAYJHCLSSCXGCDN-UHFFFAOYSA-N
XLogP2.87
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
CID 18693971
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 118279914
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
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
CID 18693822
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
CID 54226573
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
CID 70106226
(2R)-2-(3-benzoylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1019431

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The IUPAC name of 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (CID 18693618) is 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is CC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CC(=O)O)on1.
What is the InChIKey of 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The InChIKey is AYJHCLSSCXGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(17-11-18(29-25-17)24-21(22)23-12-19(26)27)15-8-5-9-16(10-15)20(28)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,26,27)(H3,22,23,24).
What are the key properties of 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is sourced from PubChem (CID 18693618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).