methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate

C14H18N4O2 — CID 170938282

IUPACmethyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2cnc(C)n2C)c1
InChIInChI=1S/C14H18N4O2/c1-9-16-7-11(18(9)2)8-17-13-6-10(14(19)20-3)4-5-12(13)15/h4-7,17H,8,15H2,1-3H3
InChIKeyKRWNVMJEVHABNJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate

methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate (PubChem CID 170938282) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
PubChem CID170938282
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2cnc(C)n2C)c1
InChIInChI=1S/C14H18N4O2/c1-9-16-7-11(18(9)2)8-17-13-6-10(14(19)20-3)4-5-12(13)15/h4-7,17H,8,15H2,1-3H3
InChIKeyKRWNVMJEVHABNJ-UHFFFAOYSA-N
XLogP1.71
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
CID 174198225
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-[(1,5-dimethylpyrazol-3-yl)amino]benzoate
CID 114253861

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate (CID 170938282) is methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate is COC(=O)c1ccc(N)c(NCc2cnc(C)n2C)c1.
What is the InChIKey of methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate?
The InChIKey is KRWNVMJEVHABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-16-7-11(18(9)2)8-17-13-6-10(14(19)20-3)4-5-12(13)15/h4-7,17H,8,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate?
methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 170938282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).