2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine

C14H21ClN4O4 — CID 173223391

IUPAC2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine
SMILESCCOc1cc(/C=N/N=C(N)NO)c(Cl)c(OCC)c1OCC
InChIInChI=1S/C14H21ClN4O4/c1-4-21-10-7-9(8-17-18-14(16)19-20)11(15)13(23-6-3)12(10)22-5-2/h7-8,20H,4-6H2,1-3H3,(H3,16,18,19)/b17-8+
InChIKeyVSAAXSMDKWITCA-CAOOACKPSA-N
MW344.80 g/mol
LogP2.16
Rot. Bonds8

About 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine

2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine (PubChem CID 173223391) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine
PubChem CID173223391
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine
SMILESCCOc1cc(/C=N/N=C(N)NO)c(Cl)c(OCC)c1OCC
InChIInChI=1S/C14H21ClN4O4/c1-4-21-10-7-9(8-17-18-14(16)19-20)11(15)13(23-6-3)12(10)22-5-2/h7-8,20H,4-6H2,1-3H3,(H3,16,18,19)/b17-8+
InChIKeyVSAAXSMDKWITCA-CAOOACKPSA-N
XLogP2.16
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2-chloro-3,4,5-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 142660061
1,2-bis[(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine
CID 54010609
1,2-bis[(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 70634143
1,2-bis[(E)-(4,5-dichloro-2-ethoxyphenyl)methylideneamino]guanidine;hydrobromide
CID 173454051
1-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 5494118
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]guanidine
CID 168592621
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 139982922
2-[(E)-(5-bromo-2,3,4-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 173023877
1-hydroxy-2-[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 172962285
1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 135435056
2-[(E)-(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 135573350

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine (CID 173223391) is 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine is CCOc1cc(/C=N/N=C(N)NO)c(Cl)c(OCC)c1OCC.
What is the InChIKey of 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine?
The InChIKey is VSAAXSMDKWITCA-CAOOACKPSA-N. The full InChI is InChI=1S/C14H21ClN4O4/c1-4-21-10-7-9(8-17-18-14(16)19-20)11(15)13(23-6-3)12(10)22-5-2/h7-8,20H,4-6H2,1-3H3,(H3,16,18,19)/b17-8+.
What are the key properties of 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine?
2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine has a molecular weight of 344.80 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-chloro-3,4,5-triethoxyphenyl)methylideneamino]-1-hydroxyguanidine is sourced from PubChem (CID 173223391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).