2-imidazol-1-ylethyl 4-methylbenzoate

C13H14N2O2 — CID 1203661

IUPAC2-imidazol-1-ylethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2/c1-11-2-4-12(5-3-11)13(16)17-9-8-15-7-6-14-10-15/h2-7,10H,8-9H2,1H3
InChIKeyLBOCDTONRVXMBS-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.05
Rot. Bonds4

About 2-imidazol-1-ylethyl 4-methylbenzoate

2-imidazol-1-ylethyl 4-methylbenzoate (PubChem CID 1203661) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl 4-methylbenzoate
PubChem CID1203661
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-imidazol-1-ylethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCn2ccnc2)cc1
InChIInChI=1S/C13H14N2O2/c1-11-2-4-12(5-3-11)13(16)17-9-8-15-7-6-14-10-15/h2-7,10H,8-9H2,1H3
InChIKeyLBOCDTONRVXMBS-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl 4-methylbenzoate?
The IUPAC name of 2-imidazol-1-ylethyl 4-methylbenzoate (CID 1203661) is 2-imidazol-1-ylethyl 4-methylbenzoate.
What is the SMILES notation for 2-imidazol-1-ylethyl 4-methylbenzoate?
The canonical SMILES for 2-imidazol-1-ylethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCn2ccnc2)cc1.
What is the InChIKey of 2-imidazol-1-ylethyl 4-methylbenzoate?
The InChIKey is LBOCDTONRVXMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-11-2-4-12(5-3-11)13(16)17-9-8-15-7-6-14-10-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-imidazol-1-ylethyl 4-methylbenzoate?
2-imidazol-1-ylethyl 4-methylbenzoate has a molecular weight of 230.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl 4-methylbenzoate is sourced from PubChem (CID 1203661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).