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

C20H22ClN3O2 — CID 70691228

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride
SMILESCCCCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-2-3-8-20(24)25-22-19(14-23-12-11-21-15-23)18-10-9-16-6-4-5-7-17(16)13-18;/h4-7,9-13,15H,2-3,8,14H2,1H3;1H/b22-19+;
InChIKeyKEKDLYOWQWJRQD-KWNKHXGFSA-N
MW371.87 g/mol
LogP4.60
Rot. Bonds7

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

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride (PubChem CID 70691228) 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] pentanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride
PubChem CID70691228
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride
SMILESCCCCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C20H21N3O2.ClH/c1-2-3-8-20(24)25-22-19(14-23-12-11-21-15-23)18-10-9-16-6-4-5-7-17(16)13-18;/h4-7,9-13,15H,2-3,8,14H2,1H3;1H/b22-19+;
InChIKeyKEKDLYOWQWJRQD-KWNKHXGFSA-N
XLogP4.60
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.60
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] pentanoate;hydrochloride?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride (CID 70691228) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride is CCCCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride?
The InChIKey is KEKDLYOWQWJRQD-KWNKHXGFSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-2-3-8-20(24)25-22-19(14-23-12-11-21-15-23)18-10-9-16-6-4-5-7-17(16)13-18;/h4-7,9-13,15H,2-3,8,14H2,1H3;1H/b22-19+;.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] pentanoate;hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 4.60, 7 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] pentanoate;hydrochloride is sourced from PubChem (CID 70691228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).