[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate

C20H28N2O3 — CID 69256817

IUPAC[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate
SMILESCc1cccc(CCC(OC(=O)OCCC(C)C)n2ccnc2)c1C
InChIInChI=1S/C20H28N2O3/c1-15(2)10-13-24-20(23)25-19(22-12-11-21-14-22)9-8-18-7-5-6-16(3)17(18)4/h5-7,11-12,14-15,19H,8-10,13H2,1-4H3
InChIKeyIEKVCPOQTMXEHR-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.83
Rot. Bonds8

About [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate

[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate (PubChem CID 69256817) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate.

Molecular Properties

Compound Name[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate
PubChem CID69256817
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate
SMILESCc1cccc(CCC(OC(=O)OCCC(C)C)n2ccnc2)c1C
InChIInChI=1S/C20H28N2O3/c1-15(2)10-13-24-20(23)25-19(22-12-11-21-14-22)9-8-18-7-5-6-16(3)17(18)4/h5-7,11-12,14-15,19H,8-10,13H2,1-4H3
InChIKeyIEKVCPOQTMXEHR-UHFFFAOYSA-N
XLogP4.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate?
The IUPAC name of [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate (CID 69256817) is [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate.
What is the SMILES notation for [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate?
The canonical SMILES for [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate is Cc1cccc(CCC(OC(=O)OCCC(C)C)n2ccnc2)c1C.
What is the InChIKey of [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate?
The InChIKey is IEKVCPOQTMXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(2)10-13-24-20(23)25-19(22-12-11-21-14-22)9-8-18-7-5-6-16(3)17(18)4/h5-7,11-12,14-15,19H,8-10,13H2,1-4H3.
What are the key properties of [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate?
[3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate has a molecular weight of 344.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dimethylphenyl)-1-imidazol-1-ylpropyl] 3-methylbutyl carbonate is sourced from PubChem (CID 69256817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).