methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate

C14H17N3O2 — CID 66118328

IUPACmethyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cncn2C)c(C)c1
InChIInChI=1S/C14H17N3O2/c1-10-6-11(14(18)19-3)4-5-13(10)16-8-12-7-15-9-17(12)2/h4-7,9,16H,8H2,1-3H3
InChIKeyUCCBOCGTQQSKPX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate

methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate (PubChem CID 66118328) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
PubChem CID66118328
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cncn2C)c(C)c1
InChIInChI=1S/C14H17N3O2/c1-10-6-11(14(18)19-3)4-5-13(10)16-8-12-7-15-9-17(12)2/h4-7,9,16H,8H2,1-3H3
InChIKeyUCCBOCGTQQSKPX-UHFFFAOYSA-N
XLogP2.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,3-dimethyl-4-[(3-methylimidazol-4-yl)methylamino]benzamide
CID 66118950
4-methoxy-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66119597
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118930
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate (CID 66118328) is methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cncn2C)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate?
The InChIKey is UCCBOCGTQQSKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-6-11(14(18)19-3)4-5-13(10)16-8-12-7-15-9-17(12)2/h4-7,9,16H,8H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate?
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66118328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).