N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide

C22H20N4O4 — CID 4908068

IUPACN-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
SMILESCOCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-29-12-11-24-22(28)18(13-23)19-16-5-3-4-6-17(16)20(25-19)26-21(27)14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyOFKYPCAEZNSUER-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.88
Rot. Bonds6

About N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide

N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide (PubChem CID 4908068) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
PubChem CID4908068
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
SMILESCOCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c1-29-12-11-24-22(28)18(13-23)19-16-5-3-4-6-17(16)20(25-19)26-21(27)14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyOFKYPCAEZNSUER-UHFFFAOYSA-N
XLogP1.88
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4860255
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
CID 4911483
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
N-[3-(2-chlorophenyl)iminoisoindol-1-yl]-4-methoxybenzamide
CID 135851112

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide (CID 4908068) is N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide is COCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The InChIKey is OFKYPCAEZNSUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-12-11-24-22(28)18(13-23)19-16-5-3-4-6-17(16)20(25-19)26-21(27)14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide has a molecular weight of 404.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 4908068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).