propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C17H22N2O2 — CID 171342525

IUPACpropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCCCOC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1
InChIInChI=1S/C17H22N2O2/c1-5-9-21-17(20)19-10-16(18-11-19)14(4)15-8-6-7-12(2)13(15)3/h6-8,10-11,14H,5,9H2,1-4H3/t14-/m0/s1
InChIKeyNYMGPXJIQHIOCL-AWEZNQCLSA-N
MW286.38 g/mol
LogP4.05
Rot. Bonds4

About propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 171342525) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID171342525
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namepropyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCCCOC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1
InChIInChI=1S/C17H22N2O2/c1-5-9-21-17(20)19-10-16(18-11-19)14(4)15-8-6-7-12(2)13(15)3/h6-8,10-11,14H,5,9H2,1-4H3/t14-/m0/s1
InChIKeyNYMGPXJIQHIOCL-AWEZNQCLSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 171342525) is propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is CCCOC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1.
What is the InChIKey of propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is NYMGPXJIQHIOCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-9-21-17(20)19-10-16(18-11-19)14(4)15-8-6-7-12(2)13(15)3/h6-8,10-11,14H,5,9H2,1-4H3/t14-/m0/s1.
What are the key properties of propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 171342525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).