ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate

C12H22N2O3 — CID 69087176

IUPACethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate
SMILESCCCC1=NC(C(=O)OCC)C(C(C)(C)O)N1
InChIInChI=1S/C12H22N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h9-10,16H,5-7H2,1-4H3,(H,13,14)
InChIKeyNFIXFXVNEBCVSE-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds5

About ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate (PubChem CID 69087176) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate
PubChem CID69087176
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate
SMILESCCCC1=NC(C(=O)OCC)C(C(C)(C)O)N1
InChIInChI=1S/C12H22N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h9-10,16H,5-7H2,1-4H3,(H,13,14)
InChIKeyNFIXFXVNEBCVSE-UHFFFAOYSA-N
XLogP0.86
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate (CID 69087176) is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate is CCCC1=NC(C(=O)OCC)C(C(C)(C)O)N1.
What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate?
The InChIKey is NFIXFXVNEBCVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h9-10,16H,5-7H2,1-4H3,(H,13,14).
What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate?
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-4,5-dihydro-1H-imidazole-4-carboxylate is sourced from PubChem (CID 69087176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).