ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride

C17H21ClN2O2 — CID 70387565

IUPACethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCc2cc(Cc3ncc[nH]3)ccc2C1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-2-21-17(20)15-6-5-13-9-12(3-4-14(13)11-15)10-16-18-7-8-19-16;/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,18,19);1H
InChIKeyMRXJZZAGLXDWBN-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.09
Rot. Bonds4

About ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride

ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride (PubChem CID 70387565) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride
PubChem CID70387565
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nameethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCc2cc(Cc3ncc[nH]3)ccc2C1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-2-21-17(20)15-6-5-13-9-12(3-4-14(13)11-15)10-16-18-7-8-19-16;/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,18,19);1H
InChIKeyMRXJZZAGLXDWBN-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride (CID 70387565) is ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride is CCOC(=O)C1CCc2cc(Cc3ncc[nH]3)ccc2C1.Cl.
What is the InChIKey of ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride?
The InChIKey is MRXJZZAGLXDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-2-21-17(20)15-6-5-13-9-12(3-4-14(13)11-15)10-16-18-7-8-19-16;/h3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,18,19);1H.
What are the key properties of ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride?
ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70387565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).