N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide

C28H24N4O4 — CID 4911956

IUPACN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NC(=C(C#N)C(=O)NCc3ccc(C)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C28H24N4O4/c1-17-8-10-18(11-9-17)16-30-28(34)22(15-29)25-20-6-4-5-7-21(20)26(31-25)32-27(33)19-12-13-23(35-2)24(14-19)36-3/h4-14H,16H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeySVJRRADQEBJAEV-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide

N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide (PubChem CID 4911956) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide
PubChem CID4911956
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC NameN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NC(=C(C#N)C(=O)NCc3ccc(C)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C28H24N4O4/c1-17-8-10-18(11-9-17)16-30-28(34)22(15-29)25-20-6-4-5-7-21(20)26(31-25)32-27(33)19-12-13-23(35-2)24(14-19)36-3/h4-14H,16H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeySVJRRADQEBJAEV-UHFFFAOYSA-N
XLogP3.75
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.75
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-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4903440
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
3,4-dimethoxy-N-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18567997
3-acetamido-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110764229

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide (CID 4911956) is N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2=NC(=C(C#N)C(=O)NCc3ccc(C)cc3)c3ccccc32)cc1OC.
What is the InChIKey of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide?
The InChIKey is SVJRRADQEBJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17-8-10-18(11-9-17)16-30-28(34)22(15-29)25-20-6-4-5-7-21(20)26(31-25)32-27(33)19-12-13-23(35-2)24(14-19)36-3/h4-14H,16H2,1-3H3,(H,30,34)(H,31,32,33).
What are the key properties of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide?
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide has a molecular weight of 480.52 g/mol, XLogP of 3.75, 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-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4911956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).