(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate

C20H22N2O2 — CID 176730718

IUPAC(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-3-15(2)20(23)24-19(13-22-11-10-21-14-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14-15,19H,3,13H2,1-2H3
InChIKeyDBQSMBNBWPXDRJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.37
Rot. Bonds6

About (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate

(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate (PubChem CID 176730718) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate
PubChem CID176730718
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-3-15(2)20(23)24-19(13-22-11-10-21-14-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14-15,19H,3,13H2,1-2H3
InChIKeyDBQSMBNBWPXDRJ-UHFFFAOYSA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-2-naphthalen-2-ylethyl)imidazole
CID 12698973
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
[(1S)-2-bromo-1-naphthalen-2-ylethyl] propanoate
CID 177415384
3-(2-hydroxy-2-naphthalen-2-ylethyl)pyrimidin-4-one
CID 63769203
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)acetate
CID 21422263
N-[(1R)-1-naphthalen-2-ylethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279417
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
CID 71535794
(2S)-N-(2-imidazol-1-ylethyl)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanamide
CID 94649304

Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate?
The IUPAC name of (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate (CID 176730718) is (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate.
What is the SMILES notation for (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate?
The canonical SMILES for (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate is CCC(C)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1.
What is the InChIKey of (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate?
The InChIKey is DBQSMBNBWPXDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-15(2)20(23)24-19(13-22-11-10-21-14-22)18-9-8-16-6-4-5-7-17(16)12-18/h4-12,14-15,19H,3,13H2,1-2H3.
What are the key properties of (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate?
(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate has a molecular weight of 322.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate is sourced from PubChem (CID 176730718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).