N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide

C26H20N4O2 — CID 4895499

IUPACN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
SMILESCC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H20N4O2/c1-17(18-10-4-2-5-11-18)28-26(32)22(16-27)23-20-14-8-9-15-21(20)24(29-23)30-25(31)19-12-6-3-7-13-19/h2-15,17H,1H3,(H,28,32)(H,29,30,31)
InChIKeyIUWMWRJELOUHIE-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.99
Rot. Bonds4

About N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide (PubChem CID 4895499) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
PubChem CID4895499
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC NameN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
SMILESCC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H20N4O2/c1-17(18-10-4-2-5-11-18)28-26(32)22(16-27)23-20-14-8-9-15-21(20)24(29-23)30-25(31)19-12-6-3-7-13-19/h2-15,17H,1H3,(H,28,32)(H,29,30,31)
InChIKeyIUWMWRJELOUHIE-UHFFFAOYSA-N
XLogP3.99
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.99
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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Related Compounds

N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4974917
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide?
The IUPAC name of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide (CID 4895499) is N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide is CC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide?
The InChIKey is IUWMWRJELOUHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-17(18-10-4-2-5-11-18)28-26(32)22(16-27)23-20-14-8-9-15-21(20)24(29-23)30-25(31)19-12-6-3-7-13-19/h2-15,17H,1H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide?
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4895499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).