1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C28H30FN3O — CID 72793659

IUPAC1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C28H30FN3O/c1-31(2)26-12-5-21(6-13-26)19-32(3)16-4-15-28(24-8-10-25(29)11-9-24)27-14-7-22(18-30)17-23(27)20-33-28/h5-14,17H,4,15-16,19-20H2,1-3H3
InChIKeyMWQGPICEXURALY-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.45
Rot. Bonds8

About 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793659) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID72793659
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC Name1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C28H30FN3O/c1-31(2)26-12-5-21(6-13-26)19-32(3)16-4-15-28(24-8-10-25(29)11-9-24)27-14-7-22(18-30)17-23(27)20-33-28/h5-14,17H,4,15-16,19-20H2,1-3H3
InChIKeyMWQGPICEXURALY-UHFFFAOYSA-N
XLogP5.45
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 72793659) is 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is MWQGPICEXURALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-31(2)26-12-5-21(6-13-26)19-32(3)16-4-15-28(24-8-10-25(29)11-9-24)27-14-7-22(18-30)17-23(27)20-33-28/h5-14,17H,4,15-16,19-20H2,1-3H3.
What are the key properties of 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 443.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).