4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide

C26H28N4O2 — CID 4975720

IUPAC4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC(C)CNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C26H28N4O2/c1-16(2)15-28-25(32)21(14-27)22-19-8-6-7-9-20(19)23(29-22)30-24(31)17-10-12-18(13-11-17)26(3,4)5/h6-13,16H,15H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyDESOSGHDFMXJAG-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.18
Rot. Bonds4

About 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide

4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 4975720) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID4975720
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC(C)CNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21
InChIInChI=1S/C26H28N4O2/c1-16(2)15-28-25(32)21(14-27)22-19-8-6-7-9-20(19)23(29-22)30-24(31)17-10-12-18(13-11-17)26(3,4)5/h6-13,16H,15H2,1-5H3,(H,28,32)(H,29,30,31)
InChIKeyDESOSGHDFMXJAG-UHFFFAOYSA-N
XLogP4.18
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.18
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-(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
4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4973078
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
2-[(4-tert-butylbenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 1318988
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 4975720) is 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is CC(C)CNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21.
What is the InChIKey of 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is DESOSGHDFMXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-16(2)15-28-25(32)21(14-27)22-19-8-6-7-9-20(19)23(29-22)30-24(31)17-10-12-18(13-11-17)26(3,4)5/h6-13,16H,15H2,1-5H3,(H,28,32)(H,29,30,31).
What are the key properties of 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 428.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4975720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).