4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C28H27N3O — CID 164611957

IUPAC4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27N3O/c1-18-9-19(2)11-22(10-18)26-13-28-27(12-25(26)21-5-3-20(14-29)4-6-21)23(17-32-28)15-31-24-7-8-30-16-24/h3-6,9-13,17,24,30-31H,7-8,15-16H2,1-2H3
InChIKeyZZKHTYXAJNRVRB-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.71
Rot. Bonds5

About 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164611957) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164611957
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H27N3O/c1-18-9-19(2)11-22(10-18)26-13-28-27(12-25(26)21-5-3-20(14-29)4-6-21)23(17-32-28)15-31-24-7-8-30-16-24/h3-6,9-13,17,24,30-31H,7-8,15-16H2,1-2H3
InChIKeyZZKHTYXAJNRVRB-UHFFFAOYSA-N
XLogP5.71
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164611957) is 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is Cc1cc(C)cc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is ZZKHTYXAJNRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-18-9-19(2)11-22(10-18)26-13-28-27(12-25(26)21-5-3-20(14-29)4-6-21)23(17-32-28)15-31-24-7-8-30-16-24/h3-6,9-13,17,24,30-31H,7-8,15-16H2,1-2H3.
What are the key properties of 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164611957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).