1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine

C17H19N5O6 — CID 137175134

IUPAC1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(/C=N/N=C(\N)N/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIInChI=1S/C17H19N5O6/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2/h3-8,23-26H,1-2H3,(H3,18,21,22)/b19-7+,20-8+
InChIKeyPLAMDHJTKKFIRN-OKXCLTPOSA-N
MW389.37 g/mol
LogP0.80
Rot. Bonds6

About 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine

1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine (PubChem CID 137175134) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine
PubChem CID137175134
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(/C=N/N=C(\N)N/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIInChI=1S/C17H19N5O6/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2/h3-8,23-26H,1-2H3,(H3,18,21,22)/b19-7+,20-8+
InChIKeyPLAMDHJTKKFIRN-OKXCLTPOSA-N
XLogP0.80
TPSA174.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-2,6-dimethoxyphenol
CID 135548689
Benzaldehyde, 4-hydroxy-3-methoxy-, 2-[(4-hydroxy-3-methoxyphenyl)methylene]hydrazone
CID 135414383
N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
4-Hydroxy-3,5-dimethoxybenzaldehyde azine
CID 135401234
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
Syringaldazine
CID 84422
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine (CID 137175134) is 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine is COc1cc(/C=N/N=C(\N)N/N=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O.
What is the InChIKey of 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine?
The InChIKey is PLAMDHJTKKFIRN-OKXCLTPOSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-27-13-5-9(3-11(23)15(13)25)7-19-21-17(18)22-20-8-10-4-12(24)16(26)14(6-10)28-2/h3-8,23-26H,1-2H3,(H3,18,21,22)/b19-7+,20-8+.
What are the key properties of 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine?
1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine has a molecular weight of 389.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 137175134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).