4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride

C21H25ClN4O — CID 3088050

IUPAC4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1H
InChIKeyDYLMHVNHAVVPOD-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.45
Rot. Bonds6

About 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride

4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride (PubChem CID 3088050) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
PubChem CID3088050
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1H
InChIKeyDYLMHVNHAVVPOD-UHFFFAOYSA-N
XLogP3.45
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride (CID 3088050) is 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride is CCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl.
What is the InChIKey of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
The InChIKey is DYLMHVNHAVVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1H.
What are the key properties of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride?
4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 3088050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).