[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate

C18H16N4O4 — CID 2890615

IUPAC[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)NC(N)=Nc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C18H16N4O4/c1-11(23)25-15(12-7-3-2-4-8-12)16(24)21-17(19)22-18-20-13-9-5-6-10-14(13)26-18/h2-10,15H,1H3,(H3,19,20,21,22,24)
InChIKeyBIQULEMGPZBKDC-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.19
Rot. Bonds4

About [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate

[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 2890615) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
PubChem CID2890615
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)NC(N)=Nc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C18H16N4O4/c1-11(23)25-15(12-7-3-2-4-8-12)16(24)21-17(19)22-18-20-13-9-5-6-10-14(13)26-18/h2-10,15H,1H3,(H3,19,20,21,22,24)
InChIKeyBIQULEMGPZBKDC-UHFFFAOYSA-N
XLogP2.19
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836399
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415

Frequently Asked Questions

What is the IUPAC name of [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate (CID 2890615) is [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate is CC(=O)OC(C(=O)NC(N)=Nc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is BIQULEMGPZBKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11(23)25-15(12-7-3-2-4-8-12)16(24)21-17(19)22-18-20-13-9-5-6-10-14(13)26-18/h2-10,15H,1H3,(H3,19,20,21,22,24).
What are the key properties of [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate?
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 352.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 2890615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).