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

C28H24N4O4 — CID 4860255

IUPACN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H24N4O4/c1-35-20-11-7-18(8-12-20)15-16-30-28(34)24(17-29)25-22-5-3-4-6-23(22)26(31-25)32-27(33)19-9-13-21(36-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,30,34)(H,31,32,33)
InChIKeyMUQBBTNRJMFSNF-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.49
Rot. Bonds7

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

N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide (PubChem CID 4860255) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
PubChem CID4860255
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC NameN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc(OC)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H24N4O4/c1-35-20-11-7-18(8-12-20)15-16-30-28(34)24(17-29)25-22-5-3-4-6-23(22)26(31-25)32-27(33)19-9-13-21(36-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,30,34)(H,31,32,33)
InChIKeyMUQBBTNRJMFSNF-UHFFFAOYSA-N
XLogP3.49
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
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-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134060022
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide (CID 4860255) is N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide is COc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc(OC)cc3)c3ccccc32)cc1.
What is the InChIKey of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
The InChIKey is MUQBBTNRJMFSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-35-20-11-7-18(8-12-20)15-16-30-28(34)24(17-29)25-22-5-3-4-6-23(22)26(31-25)32-27(33)19-9-13-21(36-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,30,34)(H,31,32,33).
What are the key properties of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide?
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide has a molecular weight of 480.52 g/mol, XLogP of 3.49, 7 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-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 4860255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).