2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine

C17H16BrN5O — CID 16655051

IUPAC2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cc(Br)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C17H16BrN5O/c1-11(22-23-17(20)21)15-8-14(18)6-7-16(15)24-10-13-4-2-12(9-19)3-5-13/h2-8H,10H2,1H3,(H4,20,21,23)/b22-11+
InChIKeyOFPLYYXRAJKUOT-SSDVNMTOSA-N
MW386.25 g/mol
LogP2.90
Rot. Bonds5

About 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine

2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine (PubChem CID 16655051) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine
PubChem CID16655051
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1cc(Br)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C17H16BrN5O/c1-11(22-23-17(20)21)15-8-14(18)6-7-16(15)24-10-13-4-2-12(9-19)3-5-13/h2-8H,10H2,1H3,(H4,20,21,23)/b22-11+
InChIKeyOFPLYYXRAJKUOT-SSDVNMTOSA-N
XLogP2.90
TPSA109.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.90
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-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
CID 45417991
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine (CID 16655051) is 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1cc(Br)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine?
The InChIKey is OFPLYYXRAJKUOT-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-11(22-23-17(20)21)15-8-14(18)6-7-16(15)24-10-13-4-2-12(9-19)3-5-13/h2-8H,10H2,1H3,(H4,20,21,23)/b22-11+.
What are the key properties of 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine?
2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine has a molecular weight of 386.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 16655051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).