[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride

C20H22ClN3O2 — CID 70687046

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-15(2)11-20(24)25-22-19(13-23-10-9-21-14-23)18-8-7-16-5-3-4-6-17(16)12-18;/h3-10,12,14-15H,11,13H2,1-2H3;1H/b22-19+;
InChIKeyHNBGKDGYQGSBMP-KWNKHXGFSA-N
MW371.87 g/mol
LogP4.45
Rot. Bonds6

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride (PubChem CID 70687046) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride
PubChem CID70687046
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride
SMILESCC(C)CC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-15(2)11-20(24)25-22-19(13-23-10-9-21-14-23)18-8-7-16-5-3-4-6-17(16)12-18;/h3-10,12,14-15H,11,13H2,1-2H3;1H/b22-19+;
InChIKeyHNBGKDGYQGSBMP-KWNKHXGFSA-N
XLogP4.45
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride (CID 70687046) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride is CC(C)CC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride?
The InChIKey is HNBGKDGYQGSBMP-KWNKHXGFSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-15(2)11-20(24)25-22-19(13-23-10-9-21-14-23)18-8-7-16-5-3-4-6-17(16)12-18;/h3-10,12,14-15H,11,13H2,1-2H3;1H/b22-19+;.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70687046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).