1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride

C17H20ClN5O2 — CID 86279917

IUPAC1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cccc(/C=N/N=C(\N)N/N=C/c2cccc(OC)c2)c1.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-23-15-7-3-5-13(9-15)11-19-21-17(18)22-20-12-14-6-4-8-16(10-14)24-2;/h3-12H,1-2H3,(H3,18,21,22);1H/b19-11+,20-12+;
InChIKeyYOSMXUQCXGFWDB-BYCVLTJGSA-N
MW361.83 g/mol
LogP2.40
Rot. Bonds6

About 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride

1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 86279917) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID86279917
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cccc(/C=N/N=C(\N)N/N=C/c2cccc(OC)c2)c1.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-23-15-7-3-5-13(9-15)11-19-21-17(18)22-20-12-14-6-4-8-16(10-14)24-2;/h3-12H,1-2H3,(H3,18,21,22);1H/b19-11+,20-12+;
InChIKeyYOSMXUQCXGFWDB-BYCVLTJGSA-N
XLogP2.40
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(E)-(3-methoxyphenyl)methylideneamino]-2-methylguanidine
CID 166950258
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6011810
3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid
CID 118918902
1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 137055372
N-[(E)-(3-methoxyphenyl)methylideneamino]methanamine
CID 110339403
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride (CID 86279917) is 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride is COc1cccc(/C=N/N=C(\N)N/N=C/c2cccc(OC)c2)c1.Cl.
What is the InChIKey of 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is YOSMXUQCXGFWDB-BYCVLTJGSA-N. The full InChI is InChI=1S/C17H19N5O2.ClH/c1-23-15-7-3-5-13(9-15)11-19-21-17(18)22-20-12-14-6-4-8-16(10-14)24-2;/h3-12H,1-2H3,(H3,18,21,22);1H/b19-11+,20-12+;.
What are the key properties of 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 86279917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).