2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide

C21H16Cl2N4O2 — CID 6532847

IUPAC2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide
SMILESCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H16Cl2N4O2/c1-2-9-25-20(28)16(11-24)18-13-5-3-4-6-14(13)19(26-18)27-21(29)15-8-7-12(22)10-17(15)23/h3-8,10H,2,9H2,1H3,(H,25,28)(H,26,27,29)/b18-16-
InChIKeyOSYMEDXIFDVRBS-VLGSPTGOSA-N
MW427.29 g/mol
LogP3.94
Rot. Bonds4

About 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide

2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide (PubChem CID 6532847) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide
PubChem CID6532847
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide
SMILESCCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H16Cl2N4O2/c1-2-9-25-20(28)16(11-24)18-13-5-3-4-6-14(13)19(26-18)27-21(29)15-8-7-12(22)10-17(15)23/h3-8,10H,2,9H2,1H3,(H,25,28)(H,26,27,29)/b18-16-
InChIKeyOSYMEDXIFDVRBS-VLGSPTGOSA-N
XLogP3.94
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide (CID 6532847) is 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide is CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide?
The InChIKey is OSYMEDXIFDVRBS-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-2-9-25-20(28)16(11-24)18-13-5-3-4-6-14(13)19(26-18)27-21(29)15-8-7-12(22)10-17(15)23/h3-8,10H,2,9H2,1H3,(H,25,28)(H,26,27,29)/b18-16-.
What are the key properties of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide?
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide has a molecular weight of 427.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 6532847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).