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

C23H28ClN3O2 — CID 71535794

IUPAC[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)O/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-3-7-19(8-4-2)23(27)28-25-22(16-26-14-13-24-17-26)21-12-11-18-9-5-6-10-20(18)15-21;/h5-6,9-15,17,19H,3-4,7-8,16H2,1-2H3;1H/b25-22-;
InChIKeyUFIVKVGAWGFNIA-SIZUISDESA-N
MW413.95 g/mol
LogP5.62
Rot. Bonds9

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

[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride (PubChem CID 71535794) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride.

Molecular Properties

Compound Name[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
PubChem CID71535794
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)O/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-3-7-19(8-4-2)23(27)28-25-22(16-26-14-13-24-17-26)21-12-11-18-9-5-6-10-20(18)15-21;/h5-6,9-15,17,19H,3-4,7-8,16H2,1-2H3;1H/b25-22-;
InChIKeyUFIVKVGAWGFNIA-SIZUISDESA-N
XLogP5.62
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.62
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'}

Analyze [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride?
The IUPAC name of [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride (CID 71535794) is [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride.
What is the SMILES notation for [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride?
The canonical SMILES for [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride is CCCC(CCC)C(=O)O/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride?
The InChIKey is UFIVKVGAWGFNIA-SIZUISDESA-N. The full InChI is InChI=1S/C23H27N3O2.ClH/c1-3-7-19(8-4-2)23(27)28-25-22(16-26-14-13-24-17-26)21-12-11-18-9-5-6-10-20(18)15-21;/h5-6,9-15,17,19H,3-4,7-8,16H2,1-2H3;1H/b25-22-;.
What are the key properties of [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride?
[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride is sourced from PubChem (CID 71535794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).