1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid

C22H24N2O5 — CID 46781134

IUPAC1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESCN(C)CCCC1(c2ccccc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O.C2H2O4/c1-22(2)12-6-11-20(18-7-4-3-5-8-18)19-10-9-16(14-21)13-17(19)15-23-20;3-1(4)2(5)6/h3-5,7-10,13H,6,11-12,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMCSDUGFBIQIOCC-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid

1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid (PubChem CID 46781134) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
PubChem CID46781134
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESCN(C)CCCC1(c2ccccc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O.C2H2O4/c1-22(2)12-6-11-20(18-7-4-3-5-8-18)19-10-9-16(14-21)13-17(19)15-23-20;3-1(4)2(5)6/h3-5,7-10,13H,6,11-12,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMCSDUGFBIQIOCC-UHFFFAOYSA-N
XLogP2.83
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid (CID 46781134) is 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid is CN(C)CCCC1(c2ccccc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The InChIKey is MCSDUGFBIQIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.C2H2O4/c1-22(2)12-6-11-20(18-7-4-3-5-8-18)19-10-9-16(14-21)13-17(19)15-23-20;3-1(4)2(5)6/h3-5,7-10,13H,6,11-12,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid?
1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid is sourced from PubChem (CID 46781134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).