[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride

C22H24ClN3O2 — CID 70684892

IUPAC[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride
SMILESCl.O=C(ON=C(Cn1ccnc1)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C22H23N3O2.ClH/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20;/h4-6,9-14,16,18H,1-3,7-8,15H2;1H
InChIKeyOAGUZLUQKWDFMA-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.99
Rot. Bonds5

About [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride

[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride (PubChem CID 70684892) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride.

Molecular Properties

Compound Name[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride
PubChem CID70684892
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride
SMILESCl.O=C(ON=C(Cn1ccnc1)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C22H23N3O2.ClH/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20;/h4-6,9-14,16,18H,1-3,7-8,15H2;1H
InChIKeyOAGUZLUQKWDFMA-UHFFFAOYSA-N
XLogP4.99
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.99
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 [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride?
The IUPAC name of [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride (CID 70684892) is [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride.
What is the SMILES notation for [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride?
The canonical SMILES for [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride is Cl.O=C(ON=C(Cn1ccnc1)c1ccc2ccccc2c1)C1CCCCC1.
What is the InChIKey of [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride?
The InChIKey is OAGUZLUQKWDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.ClH/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20;/h4-6,9-14,16,18H,1-3,7-8,15H2;1H.
What are the key properties of [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride?
[(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] cyclohexanecarboxylate;hydrochloride is sourced from PubChem (CID 70684892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).