[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride

C20H20ClN3O2 — CID 70684890

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride
SMILESC/C=C(\C)C(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H19N3O2.ClH/c1-3-15(2)20(24)25-22-19(13-23-11-10-21-14-23)18-9-8-16-6-4-5-7-17(16)12-18;/h3-12,14H,13H2,1-2H3;1H/b15-3+,22-19+;
InChIKeyJTGQEXMMNJVVJF-CSNLPEDKSA-N
MW369.85 g/mol
LogP4.37
Rot. Bonds5

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride (PubChem CID 70684890) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride
PubChem CID70684890
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride
SMILESC/C=C(\C)C(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H19N3O2.ClH/c1-3-15(2)20(24)25-22-19(13-23-11-10-21-14-23)18-9-8-16-6-4-5-7-17(16)12-18;/h3-12,14H,13H2,1-2H3;1H/b15-3+,22-19+;
InChIKeyJTGQEXMMNJVVJF-CSNLPEDKSA-N
XLogP4.37
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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] (E)-2-methylbut-2-enoate;hydrochloride?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride (CID 70684890) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride is C/C=C(\C)C(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride?
The InChIKey is JTGQEXMMNJVVJF-CSNLPEDKSA-N. The full InChI is InChI=1S/C20H19N3O2.ClH/c1-3-15(2)20(24)25-22-19(13-23-11-10-21-14-23)18-9-8-16-6-4-5-7-17(16)12-18;/h3-12,14H,13H2,1-2H3;1H/b15-3+,22-19+;.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] (E)-2-methylbut-2-enoate;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 4.37, 5 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] (E)-2-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 70684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).