2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine

C13H14N4O — CID 66827749

IUPAC2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
SMILESC=C(NC(N)=Nc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C13H14N4O/c1-8(9-6-7-9)15-12(14)17-13-16-10-4-2-3-5-11(10)18-13/h2-5,9H,1,6-7H2,(H3,14,15,16,17)
InChIKeyQOKQPWJICBQOLY-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.29
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine

2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine (PubChem CID 66827749) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
PubChem CID66827749
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
SMILESC=C(NC(N)=Nc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C13H14N4O/c1-8(9-6-7-9)15-12(14)17-13-16-10-4-2-3-5-11(10)18-13/h2-5,9H,1,6-7H2,(H3,14,15,16,17)
InChIKeyQOKQPWJICBQOLY-UHFFFAOYSA-N
XLogP2.29
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
CID 143519913
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide
CID 72526948
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine (CID 66827749) is 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine is C=C(NC(N)=Nc1nc2ccccc2o1)C1CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine?
The InChIKey is QOKQPWJICBQOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8(9-6-7-9)15-12(14)17-13-16-10-4-2-3-5-11(10)18-13/h2-5,9H,1,6-7H2,(H3,14,15,16,17).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine?
2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine has a molecular weight of 242.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine is sourced from PubChem (CID 66827749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).