2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide

C21H17ClN4O3 — CID 6227259

IUPAC2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H17ClN4O3/c1-29-11-10-24-20(27)16(12-23)18-13-6-2-3-7-14(13)19(25-18)26-21(28)15-8-4-5-9-17(15)22/h2-9H,10-11H2,1H3,(H,24,27)(H,25,26,28)/b18-16-
InChIKeyXHZQUZPWWBYZLK-VLGSPTGOSA-N
MW408.85 g/mol
LogP2.53
Rot. Bonds5

About 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide

2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 6227259) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID6227259
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H17ClN4O3/c1-29-11-10-24-20(27)16(12-23)18-13-6-2-3-7-14(13)19(25-18)26-21(28)15-8-4-5-9-17(15)22/h2-9H,10-11H2,1H3,(H,24,27)(H,25,26,28)/b18-16-
InChIKeyXHZQUZPWWBYZLK-VLGSPTGOSA-N
XLogP2.53
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 6227259) is 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is COCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccccc2Cl)c2ccccc21.
What is the InChIKey of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is XHZQUZPWWBYZLK-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-29-11-10-24-20(27)16(12-23)18-13-6-2-3-7-14(13)19(25-18)26-21(28)15-8-4-5-9-17(15)22/h2-9H,10-11H2,1H3,(H,24,27)(H,25,26,28)/b18-16-.
What are the key properties of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 408.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 6227259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).