1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

C23H26N2O6 — CID 42606391

IUPAC1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESCOc1ccc(C2(CCCN(C)C)OCc3cc(C#N)ccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N2O2.C2H2O4/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21;3-1(4)2(5)6/h5-10,13H,4,11-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOUBXWZWDWOECHH-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.84
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (PubChem CID 42606391) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
PubChem CID42606391
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESCOc1ccc(C2(CCCN(C)C)OCc3cc(C#N)ccc32)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N2O2.C2H2O4/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21;3-1(4)2(5)6/h5-10,13H,4,11-12,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOUBXWZWDWOECHH-UHFFFAOYSA-N
XLogP2.84
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 46781134
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 18382399
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 121225262

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (CID 42606391) is 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is COc1ccc(C2(CCCN(C)C)OCc3cc(C#N)ccc32)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The InChIKey is OUBXWZWDWOECHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C2H2O4/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21;3-1(4)2(5)6/h5-10,13H,4,11-12,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid has a molecular weight of 426.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is sourced from PubChem (CID 42606391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).