2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid

C22H27N3O4 — CID 145070176

IUPAC2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid
SMILESCCC(=O)O.Cc1ccc(CNc2cccc3c2CN(CC(N)=O)C3=O)cc1C
InChIInChI=1S/C19H21N3O2.C3H6O2/c1-12-6-7-14(8-13(12)2)9-21-17-5-3-4-15-16(17)10-22(19(15)24)11-18(20)23;1-2-3(4)5/h3-8,21H,9-11H2,1-2H3,(H2,20,23);2H2,1H3,(H,4,5)
InChIKeyODWZMMGRVFIPPH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.84
Rot. Bonds6

About 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid

2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid (PubChem CID 145070176) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid.

Molecular Properties

Compound Name2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid
PubChem CID145070176
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid
SMILESCCC(=O)O.Cc1ccc(CNc2cccc3c2CN(CC(N)=O)C3=O)cc1C
InChIInChI=1S/C19H21N3O2.C3H6O2/c1-12-6-7-14(8-13(12)2)9-21-17-5-3-4-15-16(17)10-22(19(15)24)11-18(20)23;1-2-3(4)5/h3-8,21H,9-11H2,1-2H3,(H2,20,23);2H2,1H3,(H,4,5)
InChIKeyODWZMMGRVFIPPH-UHFFFAOYSA-N
XLogP2.84
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid?
The IUPAC name of 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid (CID 145070176) is 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid.
What is the SMILES notation for 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid?
The canonical SMILES for 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid is CCC(=O)O.Cc1ccc(CNc2cccc3c2CN(CC(N)=O)C3=O)cc1C.
What is the InChIKey of 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid?
The InChIKey is ODWZMMGRVFIPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C3H6O2/c1-12-6-7-14(8-13(12)2)9-21-17-5-3-4-15-16(17)10-22(19(15)24)11-18(20)23;1-2-3(4)5/h3-8,21H,9-11H2,1-2H3,(H2,20,23);2H2,1H3,(H,4,5).
What are the key properties of 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid?
2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]acetamide;propanoic acid is sourced from PubChem (CID 145070176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).