3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide

C20H18N4O2 — CID 162529491

IUPAC3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
SMILESC=C(C#N)CN1Cc2c(-c3cccc(C(=O)NC)c3)ccc(N)c2C1=O
InChIInChI=1S/C20H18N4O2/c1-12(9-21)10-24-11-16-15(6-7-17(22)18(16)20(24)26)13-4-3-5-14(8-13)19(25)23-2/h3-8H,1,10-11,22H2,2H3,(H,23,25)
InChIKeyLSKCLWALLOPNRG-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.33
Rot. Bonds4

About 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide

3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide (PubChem CID 162529491) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
PubChem CID162529491
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
SMILESC=C(C#N)CN1Cc2c(-c3cccc(C(=O)NC)c3)ccc(N)c2C1=O
InChIInChI=1S/C20H18N4O2/c1-12(9-21)10-24-11-16-15(6-7-17(22)18(16)20(24)26)13-4-3-5-14(8-13)19(25)23-2/h3-8H,1,10-11,22H2,2H3,(H,23,25)
InChIKeyLSKCLWALLOPNRG-UHFFFAOYSA-N
XLogP2.33
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide?
The IUPAC name of 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide (CID 162529491) is 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide?
The canonical SMILES for 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide is C=C(C#N)CN1Cc2c(-c3cccc(C(=O)NC)c3)ccc(N)c2C1=O.
What is the InChIKey of 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide?
The InChIKey is LSKCLWALLOPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12(9-21)10-24-11-16-15(6-7-17(22)18(16)20(24)26)13-4-3-5-14(8-13)19(25)23-2/h3-8H,1,10-11,22H2,2H3,(H,23,25).
What are the key properties of 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide?
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide has a molecular weight of 346.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 162529491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).