N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide

C27H22N4O5 — CID 4911483

IUPACN-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2=NC(=C(C#N)C(=O)Nc3ccccc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C27H22N4O5/c1-34-21-13-16(14-22(35-2)24(21)36-3)26(32)31-25-19-12-8-7-11-18(19)23(30-25)20(15-28)27(33)29-17-9-5-4-6-10-17/h4-14H,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyDFMAFHKILLZFLQ-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.78
Rot. Bonds6

About N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide

N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide (PubChem CID 4911483) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
PubChem CID4911483
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC NameN-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC2=NC(=C(C#N)C(=O)Nc3ccccc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C27H22N4O5/c1-34-21-13-16(14-22(35-2)24(21)36-3)26(32)31-25-19-12-8-7-11-18(19)23(30-25)20(15-28)27(33)29-17-9-5-4-6-10-17/h4-14H,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyDFMAFHKILLZFLQ-UHFFFAOYSA-N
XLogP3.78
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
CID 57236985
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide (CID 4911483) is N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC2=NC(=C(C#N)C(=O)Nc3ccccc3)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is DFMAFHKILLZFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-34-21-13-16(14-22(35-2)24(21)36-3)26(32)31-25-19-12-8-7-11-18(19)23(30-25)20(15-28)27(33)29-17-9-5-4-6-10-17/h4-14H,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide?
N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 482.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4911483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).