N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide

C23H22N4O2 — CID 4908751

IUPACN-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=C(C#N)C(=O)NCC(C)C)c2ccccc21
InChIInChI=1S/C23H22N4O2/c1-14(2)13-25-22(28)19(12-24)20-17-10-6-7-11-18(17)21(26-20)27-23(29)16-9-5-4-8-15(16)3/h4-11,14H,13H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyQOQJBWWRPZRIFR-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.19
Rot. Bonds4

About N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide

N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide (PubChem CID 4908751) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
PubChem CID4908751
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=C(C#N)C(=O)NCC(C)C)c2ccccc21
InChIInChI=1S/C23H22N4O2/c1-14(2)13-25-22(28)19(12-24)20-17-10-6-7-11-18(17)21(26-20)27-23(29)16-9-5-4-8-15(16)3/h4-11,14H,13H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyQOQJBWWRPZRIFR-UHFFFAOYSA-N
XLogP3.19
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.19
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

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
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4859667
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833133
2-methyl-N-[6-(3-methylbutylamino)pyridazin-3-yl]benzamide
CID 113044513
2-methyl-N-[3-oxo-3-(1-pyridin-4-ylethylamino)propyl]benzamide
CID 51231530
N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzamide
CID 113430408
N-(2-chloro-4-methylpentyl)-2-methylbenzamide
CID 107157210

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide (CID 4908751) is N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=C(C#N)C(=O)NCC(C)C)c2ccccc21.
What is the InChIKey of N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide?
The InChIKey is QOQJBWWRPZRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-14(2)13-25-22(28)19(12-24)20-17-10-6-7-11-18(17)21(26-20)27-23(29)16-9-5-4-8-15(16)3/h4-11,14H,13H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide?
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide has a molecular weight of 386.46 g/mol, XLogP of 3.19, 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-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 4908751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).