methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate

C17H20N2O2 — CID 123490421

IUPACmethyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2cnc(CCC3CC3)[nH]2)c1
InChIInChI=1S/C17H20N2O2/c1-11-3-7-13(17(20)21-2)9-14(11)15-10-18-16(19-15)8-6-12-4-5-12/h3,7,9-10,12H,4-6,8H2,1-2H3,(H,18,19)
InChIKeyIZCSMMBBZDCPRV-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate

methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate (PubChem CID 123490421) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
PubChem CID123490421
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2cnc(CCC3CC3)[nH]2)c1
InChIInChI=1S/C17H20N2O2/c1-11-3-7-13(17(20)21-2)9-14(11)15-10-18-16(19-15)8-6-12-4-5-12/h3,7,9-10,12H,4-6,8H2,1-2H3,(H,18,19)
InChIKeyIZCSMMBBZDCPRV-UHFFFAOYSA-N
XLogP3.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate (CID 123490421) is methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2cnc(CCC3CC3)[nH]2)c1.
What is the InChIKey of methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate?
The InChIKey is IZCSMMBBZDCPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-3-7-13(17(20)21-2)9-14(11)15-10-18-16(19-15)8-6-12-4-5-12/h3,7,9-10,12H,4-6,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate?
methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate has a molecular weight of 284.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate is sourced from PubChem (CID 123490421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).