3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one

C21H28N2O2 — CID 168875451

IUPAC3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-4-5-14-21(25)19-9-7-6-8-18(19)20(24)23(21)15-16-10-12-17(13-11-16)22(2)3/h6,8,10-13,25H,4-5,7,9,14-15H2,1-3H3
InChIKeyVFPJGGRKJZAYBW-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.62
Rot. Bonds6

About 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one

3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one (PubChem CID 168875451) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
PubChem CID168875451
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-4-5-14-21(25)19-9-7-6-8-18(19)20(24)23(21)15-16-10-12-17(13-11-16)22(2)3/h6,8,10-13,25H,4-5,7,9,14-15H2,1-3H3
InChIKeyVFPJGGRKJZAYBW-UHFFFAOYSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one (CID 168875451) is 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(N(C)C)cc1.
What is the InChIKey of 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one?
The InChIKey is VFPJGGRKJZAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-5-14-21(25)19-9-7-6-8-18(19)20(24)23(21)15-16-10-12-17(13-11-16)22(2)3/h6,8,10-13,25H,4-5,7,9,14-15H2,1-3H3.
What are the key properties of 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one?
3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 168875451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).