4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride

C20H24Cl2N4O — CID 3088053

IUPAC4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride
SMILESCC(C)NCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl.Cl
InChIInChI=1S/C20H22N4O.2ClH/c1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22;;/h3-8,11,13,19,23H,9-10,22H2,1-2H3;2*1H
InChIKeyHJGRTDATAHAYCR-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.53
Rot. Bonds5

About 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride

4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride (PubChem CID 3088053) has the molecular formula C20H24Cl2N4O and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride
PubChem CID3088053
Molecular FormulaC20H24Cl2N4O
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride
SMILESCC(C)NCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl.Cl
InChIInChI=1S/C20H22N4O.2ClH/c1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22;;/h3-8,11,13,19,23H,9-10,22H2,1-2H3;2*1H
InChIKeyHJGRTDATAHAYCR-UHFFFAOYSA-N
XLogP3.53
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride?
The IUPAC name of 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride (CID 3088053) is 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride is CC(C)NCCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.Cl.Cl.
What is the InChIKey of 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride?
The InChIKey is HJGRTDATAHAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O.2ClH/c1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22;;/h3-8,11,13,19,23H,9-10,22H2,1-2H3;2*1H.
What are the key properties of 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride?
4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride has a molecular weight of 407.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile;dihydrochloride is sourced from PubChem (CID 3088053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).