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

C22H19ClN4O3 — CID 4904412

IUPAC3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H19ClN4O3/c1-30-11-5-10-25-22(29)18(13-24)19-16-8-2-3-9-17(16)20(26-19)27-21(28)14-6-4-7-15(23)12-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAVCJNRLDVYVYMP-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.92
Rot. Bonds6

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

3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 4904412) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID4904412
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCOCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H19ClN4O3/c1-30-11-5-10-25-22(29)18(13-24)19-16-8-2-3-9-17(16)20(26-19)27-21(28)14-6-4-7-15(23)12-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAVCJNRLDVYVYMP-UHFFFAOYSA-N
XLogP2.92
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.92
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'}

Analyze 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4974917
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836870

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 4904412) is 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is COCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is AVCJNRLDVYVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-30-11-5-10-25-22(29)18(13-24)19-16-8-2-3-9-17(16)20(26-19)27-21(28)14-6-4-7-15(23)12-14/h2-4,6-9,12H,5,10-11H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide?
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 422.87 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 4904412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).