4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

C28H29N3O — CID 164610266

IUPAC4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCNCCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C28H29N3O/c1-20-5-9-22(10-6-20)26-16-28-27(15-25(26)23-11-7-21(17-29)8-12-23)24(19-32-28)18-31(3)14-4-13-30-2/h5-12,15-16,19,30H,4,13-14,18H2,1-3H3
InChIKeyZINQDMVPWVWQNM-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.99
Rot. Bonds8

About 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 164610266) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID164610266
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCNCCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C28H29N3O/c1-20-5-9-22(10-6-20)26-16-28-27(15-25(26)23-11-7-21(17-29)8-12-23)24(19-32-28)18-31(3)14-4-13-30-2/h5-12,15-16,19,30H,4,13-14,18H2,1-3H3
InChIKeyZINQDMVPWVWQNM-UHFFFAOYSA-N
XLogP5.99
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (CID 164610266) is 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is CNCCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12.
What is the InChIKey of 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is ZINQDMVPWVWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-20-5-9-22(10-6-20)26-16-28-27(15-25(26)23-11-7-21(17-29)8-12-23)24(19-32-28)18-31(3)14-4-13-30-2/h5-12,15-16,19,30H,4,13-14,18H2,1-3H3.
What are the key properties of 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 423.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[methyl-[3-(methylamino)propyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164610266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).