methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 66130097

IUPACmethyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cncn2C(C)C)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-10-17-8-14(19)9-18-15-7-13(16(20)21-4)6-5-12(15)3/h5-8,10-11,18H,9H2,1-4H3
InChIKeyOIOQSFWLXYNOSL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.17
Rot. Bonds5

About methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate

methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate (PubChem CID 66130097) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
PubChem CID66130097
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cncn2C(C)C)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-10-17-8-14(19)9-18-15-7-13(16(20)21-4)6-5-12(15)3/h5-8,10-11,18H,9H2,1-4H3
InChIKeyOIOQSFWLXYNOSL-UHFFFAOYSA-N
XLogP3.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130677
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241
2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66162980
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate (CID 66130097) is methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate is COC(=O)c1ccc(C)c(NCc2cncn2C(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
The InChIKey is OIOQSFWLXYNOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19-10-17-8-14(19)9-18-15-7-13(16(20)21-4)6-5-12(15)3/h5-8,10-11,18H,9H2,1-4H3.
What are the key properties of methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate?
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66130097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).