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

C17H19N5O2 — CID 54753081

IUPAC1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(\N)N/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N5O2/c1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H3,18,21,22)/b19-11+,20-12+
InChIKeyDCTPWFFEWAUYCX-AYKLPDECSA-N
MW325.37 g/mol
LogP1.98
Rot. Bonds6

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

1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine (PubChem CID 54753081) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
PubChem CID54753081
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(\N)N/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N5O2/c1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H3,18,21,22)/b19-11+,20-12+
InChIKeyDCTPWFFEWAUYCX-AYKLPDECSA-N
XLogP1.98
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.98
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)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 86279917
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
CID 172983389
1-(dihydroxyamino)-2-[(4-methoxyphenyl)methylideneamino]guanidine
CID 3802912
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine (CID 54753081) is 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine is COc1ccc(/C=N/N=C(\N)N/N=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The InChIKey is DCTPWFFEWAUYCX-AYKLPDECSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H3,18,21,22)/b19-11+,20-12+.
What are the key properties of 1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine has a molecular weight of 325.37 g/mol, XLogP of 1.98, 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)-(4-methoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 54753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).