3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde

C21H22N4O4 — CID 168630555

IUPAC3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C=Nn2cc(C)nc2N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-14-11-25(21(22)24-14)23-10-15-4-7-19(20(9-15)28-3)29-13-17-8-16(12-26)5-6-18(17)27-2/h4-12H,13H2,1-3H3,(H2,22,24)
InChIKeyDKGFJQBSCRTDCY-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds8

About 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde

3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde (PubChem CID 168630555) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
PubChem CID168630555
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C=Nn2cc(C)nc2N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-14-11-25(21(22)24-14)23-10-15-4-7-19(20(9-15)28-3)29-13-17-8-16(12-26)5-6-18(17)27-2/h4-12H,13H2,1-3H3,(H2,22,24)
InChIKeyDKGFJQBSCRTDCY-UHFFFAOYSA-N
XLogP3.06
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629270
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630629
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 168630145
1-[[3-[[bis(prop-2-enyl)amino]methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629415
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630747
1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629441
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168630621
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
1-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629278

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde (CID 168630555) is 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COc1ccc(C=Nn2cc(C)nc2N)cc1OC.
What is the InChIKey of 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The InChIKey is DKGFJQBSCRTDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-11-25(21(22)24-14)23-10-15-4-7-19(20(9-15)28-3)29-13-17-8-16(12-26)5-6-18(17)27-2/h4-12H,13H2,1-3H3,(H2,22,24).
What are the key properties of 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde has a molecular weight of 394.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 168630555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).