methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate

C15H18N4O4 — CID 168629904

IUPACmethyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=Nn2cc(C)nc2N)cc1OC
InChIInChI=1S/C15H18N4O4/c1-10-8-19(15(16)18-10)17-7-11-4-5-12(13(6-11)21-2)23-9-14(20)22-3/h4-8H,9H2,1-3H3,(H2,16,18)
InChIKeyOCFATGOSCNDYGJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.22
Rot. Bonds6

About methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate (PubChem CID 168629904) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
PubChem CID168629904
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namemethyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C=Nn2cc(C)nc2N)cc1OC
InChIInChI=1S/C15H18N4O4/c1-10-8-19(15(16)18-10)17-7-11-4-5-12(13(6-11)21-2)23-9-14(20)22-3/h4-8H,9H2,1-3H3,(H2,16,18)
InChIKeyOCFATGOSCNDYGJ-UHFFFAOYSA-N
XLogP1.22
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 168630145
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168630621
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630629
3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168630555
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
CID 5344281
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
CID 168628598
1-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629270
1-[[3-[[bis(prop-2-enyl)amino]methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629415
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
CID 168629671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate (CID 168629904) is methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C=Nn2cc(C)nc2N)cc1OC.
What is the InChIKey of methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The InChIKey is OCFATGOSCNDYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-8-19(15(16)18-10)17-7-11-4-5-12(13(6-11)21-2)23-9-14(20)22-3/h4-8H,9H2,1-3H3,(H2,16,18).
What are the key properties of methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate has a molecular weight of 318.33 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 168629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).