2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium

C15H16Cl2N5O4+ — CID 126960442

IUPAC2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium
SMILESNC(N)=N/N=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1.O=[N+](O)O
InChIInChI=1S/C15H14Cl2N4O.H2NO3/c16-12-6-5-10(7-13(12)17)9-22-14-4-2-1-3-11(14)8-20-21-15(18)19;2-1(3)4/h1-8H,9H2,(H4,18,19,21);(H2,2,3,4)/q;+1/b20-8+;
InChIKeyDKLUNANYYFTDPB-MAFYXNADSA-N
MW401.23 g/mol
LogP2.72
Rot. Bonds5

About 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium

2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium (PubChem CID 126960442) has the molecular formula C15H16Cl2N5O4+ and a molecular weight of 401.23 g/mol. Its IUPAC name is 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium.

Molecular Properties

Compound Name2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium
PubChem CID126960442
Molecular FormulaC15H16Cl2N5O4+
Molecular Weight401.23 g/mol
Exact Mass400.06
IUPAC Name2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium
SMILESNC(N)=N/N=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1.O=[N+](O)O
InChIInChI=1S/C15H14Cl2N4O.H2NO3/c16-12-6-5-10(7-13(12)17)9-22-14-4-2-1-3-11(14)8-20-21-15(18)19;2-1(3)4/h1-8H,9H2,(H4,18,19,21);(H2,2,3,4)/q;+1/b20-8+;
InChIKeyDKLUNANYYFTDPB-MAFYXNADSA-N
XLogP2.72
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 44522071
2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168593045
2-[(E)-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 121456701
2-[(E)-[4-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728636
N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061038
N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3875423
2-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 97312635
N-[(Z)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6177778
2-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110340285
N-(3,4-dichlorophenyl)-1-(2-phenylmethoxyphenyl)methanimine
CID 2202887
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
1-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3899116

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium?
The IUPAC name of 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium (CID 126960442) is 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium.
What is the SMILES notation for 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium?
The canonical SMILES for 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium is NC(N)=N/N=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1.O=[N+](O)O.
What is the InChIKey of 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium?
The InChIKey is DKLUNANYYFTDPB-MAFYXNADSA-N. The full InChI is InChI=1S/C15H14Cl2N4O.H2NO3/c16-12-6-5-10(7-13(12)17)9-22-14-4-2-1-3-11(14)8-20-21-15(18)19;2-1(3)4/h1-8H,9H2,(H4,18,19,21);(H2,2,3,4)/q;+1/b20-8+;.
What are the key properties of 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium?
2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium has a molecular weight of 401.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine;dihydroxy(oxo)azanium is sourced from PubChem (CID 126960442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).