2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide

C21H16Cl2N4O3 — CID 4909384

IUPAC2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H16Cl2N4O3/c1-30-9-8-25-20(28)16(11-24)18-13-4-2-3-5-14(13)19(26-18)27-21(29)15-7-6-12(22)10-17(15)23/h2-7,10H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyLOZHAPIIFRCCSF-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.18
Rot. Bonds5

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

2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 4909384) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID4909384
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C21H16Cl2N4O3/c1-30-9-8-25-20(28)16(11-24)18-13-4-2-3-5-14(13)19(26-18)27-21(29)15-7-6-12(22)10-17(15)23/h2-7,10H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyLOZHAPIIFRCCSF-UHFFFAOYSA-N
XLogP3.18
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
CID 42108509
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
2-chloro-4-[[2-(2-cyanophenyl)benzoyl]amino]-N-(2-methoxyethyl)benzamide
CID 55877380
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
CID 19211026
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
4-chloro-N-(2-methoxyethyl)-2-[(2-methylbenzoyl)amino]benzamide
CID 175979155
2,4-dichloro-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17148411
N'-(5-chloro-2-hydroxyphenyl)-N-(2-methoxyethyl)oxamide
CID 108504969

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 4909384) is 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is COCCNC(=O)C(C#N)=C1N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is LOZHAPIIFRCCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-30-9-8-25-20(28)16(11-24)18-13-4-2-3-5-14(13)19(26-18)27-21(29)15-7-6-12(22)10-17(15)23/h2-7,10H,8-9H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 443.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4909384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).