methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate

C13H14ClN3O2 — CID 78823596

IUPACmethyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ncc(Cl)n2C)c1
InChIInChI=1S/C13H14ClN3O2/c1-17-11(14)7-16-12(17)8-15-10-5-3-4-9(6-10)13(18)19-2/h3-7,15H,8H2,1-2H3
InChIKeyZBNGWNWJGZDPDJ-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate

methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate (PubChem CID 78823596) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
PubChem CID78823596
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namemethyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ncc(Cl)n2C)c1
InChIInChI=1S/C13H14ClN3O2/c1-17-11(14)7-16-12(17)8-15-10-5-3-4-9(6-10)13(18)19-2/h3-7,15H,8H2,1-2H3
InChIKeyZBNGWNWJGZDPDJ-UHFFFAOYSA-N
XLogP2.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzamide
CID 43088035
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate
CID 75512732
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-4-methylaniline
CID 113355959
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
CID 43774429
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate (CID 78823596) is methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate is COC(=O)c1cccc(NCc2ncc(Cl)n2C)c1.
What is the InChIKey of methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate?
The InChIKey is ZBNGWNWJGZDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17-11(14)7-16-12(17)8-15-10-5-3-4-9(6-10)13(18)19-2/h3-7,15H,8H2,1-2H3.
What are the key properties of methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate?
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate has a molecular weight of 279.73 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 78823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).