methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride

C17H17ClN2O2 — CID 3064164

IUPACmethyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cncn1C(C)c1cccc2ccccc12.Cl
InChIInChI=1S/C17H16N2O2.ClH/c1-12(19-11-18-10-16(19)17(20)21-2)14-9-5-7-13-6-3-4-8-15(13)14;/h3-12H,1-2H3;1H
InChIKeyOECSAQMVHWYTKM-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.85
Rot. Bonds3

About methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride

methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride (PubChem CID 3064164) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride
PubChem CID3064164
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namemethyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cncn1C(C)c1cccc2ccccc12.Cl
InChIInChI=1S/C17H16N2O2.ClH/c1-12(19-11-18-10-16(19)17(20)21-2)14-9-5-7-13-6-3-4-8-15(13)14;/h3-12H,1-2H3;1H
InChIKeyOECSAQMVHWYTKM-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride (CID 3064164) is methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride is COC(=O)c1cncn1C(C)c1cccc2ccccc12.Cl.
What is the InChIKey of methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride?
The InChIKey is OECSAQMVHWYTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.ClH/c1-12(19-11-18-10-16(19)17(20)21-2)14-9-5-7-13-6-3-4-8-15(13)14;/h3-12H,1-2H3;1H.
What are the key properties of methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride?
methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-naphthalen-1-ylethyl)imidazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 3064164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).