2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine

C12H18N8O — CID 135527034

IUPAC2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(O)c(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C12H18N8O/c1-6(17-19-11(13)14)8-3-4-10(21)9(5-8)7(2)18-20-12(15)16/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20)/b17-6+,18-7+
InChIKeyHMRGIGRAKYEBQX-PGUOUAKWSA-N
MW290.33 g/mol
LogP-0.61
Rot. Bonds4

About 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine

2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine (PubChem CID 135527034) has the molecular formula C12H18N8O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
PubChem CID135527034
Molecular FormulaC12H18N8O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(O)c(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C12H18N8O/c1-6(17-19-11(13)14)8-3-4-10(21)9(5-8)7(2)18-20-12(15)16/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20)/b17-6+,18-7+
InChIKeyHMRGIGRAKYEBQX-PGUOUAKWSA-N
XLogP-0.61
TPSA173.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-(3,4-dihydroxyphenyl)ethylideneamino]guanidine
CID 135475507
2-[(E)-1-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-2,4-dihydroxyphenyl]ethylideneamino]guanidine;dihydrochloride
CID 172929445
2,4-bis[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 172651756
2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 136980380
2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
2-[(E)-1-[7-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-9H-fluoren-2-yl]ethylideneamino]guanidine;hydrochloride
CID 54598572
2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
CID 176917440
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-hydroxyphenyl]ethylideneamino]guanidine;hydrate;dihydrochloride
CID 172943602
2-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]guanidine
CID 9017548
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]guanidine;hydrochloride
CID 160531205
2-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]guanidine
CID 9058052

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine (CID 135527034) is 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1ccc(O)c(/C(C)=N/N=C(N)N)c1.
What is the InChIKey of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine?
The InChIKey is HMRGIGRAKYEBQX-PGUOUAKWSA-N. The full InChI is InChI=1S/C12H18N8O/c1-6(17-19-11(13)14)8-3-4-10(21)9(5-8)7(2)18-20-12(15)16/h3-5,21H,1-2H3,(H4,13,14,19)(H4,15,16,20)/b17-6+,18-7+.
What are the key properties of 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine?
2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine has a molecular weight of 290.33 g/mol, XLogP of -0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]ethylideneamino]guanidine is sourced from PubChem (CID 135527034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).