2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine

C16H14BrN5O — CID 16728613

IUPAC2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESN#Cc1ccc(COc2ccc(Br)cc2/C=N/N=C(N)N)cc1
InChIInChI=1S/C16H14BrN5O/c17-14-5-6-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-11(8-18)2-4-12/h1-7,9H,10H2,(H4,19,20,22)/b21-9+
InChIKeyFVGXMBDNWLAUPQ-ZVBGSRNCSA-N
MW372.23 g/mol
LogP2.51
Rot. Bonds5

About 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine

2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine (PubChem CID 16728613) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
PubChem CID16728613
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESN#Cc1ccc(COc2ccc(Br)cc2/C=N/N=C(N)N)cc1
InChIInChI=1S/C16H14BrN5O/c17-14-5-6-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-11(8-18)2-4-12/h1-7,9H,10H2,(H4,19,20,22)/b21-9+
InChIKeyFVGXMBDNWLAUPQ-ZVBGSRNCSA-N
XLogP2.51
TPSA109.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine
CID 16655051
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
4-[[4-bromo-2-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126055294
2-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]guanidine
CID 168590749
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592369
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine (CID 16728613) is 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine is N#Cc1ccc(COc2ccc(Br)cc2/C=N/N=C(N)N)cc1.
What is the InChIKey of 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine?
The InChIKey is FVGXMBDNWLAUPQ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H14BrN5O/c17-14-5-6-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-11(8-18)2-4-12/h1-7,9H,10H2,(H4,19,20,22)/b21-9+.
What are the key properties of 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine?
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine has a molecular weight of 372.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 16728613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).