methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate

C12H15N3O3 — CID 55170799

IUPACmethyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nccn2C)o1
InChIInChI=1S/C12H15N3O3/c1-15-6-5-14-11(15)8-13-7-9-3-4-10(18-9)12(16)17-2/h3-6,13H,7-8H2,1-2H3
InChIKeyNXJJNFPEMWVGTQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.09
Rot. Bonds5

About methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate

methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate (PubChem CID 55170799) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate
PubChem CID55170799
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nccn2C)o1
InChIInChI=1S/C12H15N3O3/c1-15-6-5-14-11(15)8-13-7-9-3-4-10(18-9)12(16)17-2/h3-6,13H,7-8H2,1-2H3
InChIKeyNXJJNFPEMWVGTQ-UHFFFAOYSA-N
XLogP1.09
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[(2-methylpyrazol-3-yl)methylamino]methyl]furan-2-carboxylate
CID 63302632
methyl 5-[(pyridin-2-ylmethylamino)methyl]furan-2-carboxylate
CID 43219093
methyl 5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]furan-2-carboxylate
CID 78990553
methyl 5-[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methyl]furan-2-carboxylate
CID 43222515
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]furan-2-carboxylate
CID 79090257
N-[(5-ethylfuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 62346002
1-[5-(4-fluorophenyl)furan-2-yl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63001539
methyl 5-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]furan-2-carboxylate
CID 103923082
2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251738
methyl 2-methyl-3-[(1-methylimidazol-2-yl)methylamino]propanoate
CID 63295782
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate (CID 55170799) is methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCc2nccn2C)o1.
What is the InChIKey of methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate?
The InChIKey is NXJJNFPEMWVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-15-6-5-14-11(15)8-13-7-9-3-4-10(18-9)12(16)17-2/h3-6,13H,7-8H2,1-2H3.
What are the key properties of methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate?
methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 55170799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).