2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine

C22H28Cl2N8O3 — CID 172929082

IUPAC2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
SMILESC=CCONC(N)=N/N=C/c1ccccc1Cl.C=CCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C11H13ClN4O.C7H5ClO.C4H10N4O/c1-2-7-17-16-11(13)15-14-8-9-5-3-4-6-10(9)12;8-7-4-2-1-3-6(7)5-9;1-2-3-9-8-4(5)7-6/h2-6,8H,1,7H2,(H3,13,15,16);1-5H;2H,1,3,6H2,(H3,5,7,8)/b14-8+;;
InChIKeySCEPXELTRZFODI-JPMXUBAOSA-N
MW523.43 g/mol
LogP2.73
Rot. Bonds9

About 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine

2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine (PubChem CID 172929082) has the molecular formula C22H28Cl2N8O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine.

Molecular Properties

Compound Name2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
PubChem CID172929082
Molecular FormulaC22H28Cl2N8O3
Molecular Weight523.43 g/mol
Exact Mass522.17
IUPAC Name2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
SMILESC=CCONC(N)=N/N=C/c1ccccc1Cl.C=CCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C11H13ClN4O.C7H5ClO.C4H10N4O/c1-2-7-17-16-11(13)15-14-8-9-5-3-4-6-10(9)12;8-7-4-2-1-3-6(7)5-9;1-2-3-9-8-4(5)7-6/h2-6,8H,1,7H2,(H3,13,15,16);1-5H;2H,1,3,6H2,(H3,5,7,8)/b14-8+;;
InChIKeySCEPXELTRZFODI-JPMXUBAOSA-N
XLogP2.73
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
CID 172950603
2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
CID 172952183
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
CID 172984511
N-[N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidoyl]acetamide
CID 137198212
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964207
1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine
CID 172929516
2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
CID 173023985
2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 10060509
1-hydroxy-2-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]guanidine
CID 135503417
1-chloro-2-ethenylbenzene;nitrous acid
CID 174491122

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine?
The IUPAC name of 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine (CID 172929082) is 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine.
What is the SMILES notation for 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine?
The canonical SMILES for 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine is C=CCONC(N)=N/N=C/c1ccccc1Cl.C=CCONC(N)=NN.O=Cc1ccccc1Cl.
What is the InChIKey of 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine?
The InChIKey is SCEPXELTRZFODI-JPMXUBAOSA-N. The full InChI is InChI=1S/C11H13ClN4O.C7H5ClO.C4H10N4O/c1-2-7-17-16-11(13)15-14-8-9-5-3-4-6-10(9)12;8-7-4-2-1-3-6(7)5-9;1-2-3-9-8-4(5)7-6/h2-6,8H,1,7H2,(H3,13,15,16);1-5H;2H,1,3,6H2,(H3,5,7,8)/b14-8+;;.
What are the key properties of 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine?
2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine has a molecular weight of 523.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine is sourced from PubChem (CID 172929082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).