4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile

C19H17N5O — CID 168629174

IUPAC4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESCc1cn(N=Cc2cccc(OCc3ccc(C#N)cc3)c2)c(N)n1
InChIInChI=1S/C19H17N5O/c1-14-12-24(19(21)23-14)22-11-17-3-2-4-18(9-17)25-13-16-7-5-15(10-20)6-8-16/h2-9,11-12H,13H2,1H3,(H2,21,23)
InChIKeyCHWPMAGVMZRFTE-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.11
Rot. Bonds5

About 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile

4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 168629174) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID168629174
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile
SMILESCc1cn(N=Cc2cccc(OCc3ccc(C#N)cc3)c2)c(N)n1
InChIInChI=1S/C19H17N5O/c1-14-12-24(19(21)23-14)22-11-17-3-2-4-18(9-17)25-13-16-7-5-15(10-20)6-8-16/h2-9,11-12H,13H2,1H3,(H2,21,23)
InChIKeyCHWPMAGVMZRFTE-UHFFFAOYSA-N
XLogP3.11
TPSA89.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629559
1-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630092
1-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630248
1-[[3-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628993
4-methyl-1-[[3-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]imidazol-2-amine
CID 168629171
1-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630176
4-methyl-1-[[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]imidazol-2-amine
CID 168629130
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168628572
1-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630642
1-[(3,5-diethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630643
1-[[3-[(dipropylamino)methyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629127
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
CID 168629671

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile (CID 168629174) is 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile is Cc1cn(N=Cc2cccc(OCc3ccc(C#N)cc3)c2)c(N)n1.
What is the InChIKey of 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is CHWPMAGVMZRFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-14-12-24(19(21)23-14)22-11-17-3-2-4-18(9-17)25-13-16-7-5-15(10-20)6-8-16/h2-9,11-12H,13H2,1H3,(H2,21,23).
What are the key properties of 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile?
4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 168629174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).