[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate

C19H17IN4O3 — CID 168630514

IUPAC[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=Nn2cc(C)nc2N)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C19H17IN4O3/c1-12-11-24(19(21)23-12)22-10-13-8-15(20)17(16(9-13)26-2)27-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,21,23)
InChIKeyHPNPWOBEPTZGAS-UHFFFAOYSA-N
MW476.27 g/mol
LogP3.49
Rot. Bonds5

About [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate

[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate (PubChem CID 168630514) has the molecular formula C19H17IN4O3 and a molecular weight of 476.27 g/mol. Its IUPAC name is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
PubChem CID168630514
Molecular FormulaC19H17IN4O3
Molecular Weight476.27 g/mol
Exact Mass476.03
IUPAC Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate
SMILESCOc1cc(C=Nn2cc(C)nc2N)cc(I)c1OC(=O)c1ccccc1
InChIInChI=1S/C19H17IN4O3/c1-12-11-24(19(21)23-12)22-10-13-8-15(20)17(16(9-13)26-2)27-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,21,23)
InChIKeyHPNPWOBEPTZGAS-UHFFFAOYSA-N
XLogP3.49
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630518
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[(2-iodo-6-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631211
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
CID 168631323
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630534
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
CID 168630802
1-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630451
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628519
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate?
The IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate (CID 168630514) is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate is COc1cc(C=Nn2cc(C)nc2N)cc(I)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate?
The InChIKey is HPNPWOBEPTZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O3/c1-12-11-24(19(21)23-12)22-10-13-8-15(20)17(16(9-13)26-2)27-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,21,23).
What are the key properties of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate?
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate has a molecular weight of 476.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenyl] benzoate is sourced from PubChem (CID 168630514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).