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

C27H25N3O — CID 164616898

IUPAC4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N3O/c1-18-2-6-20(7-3-18)25-13-27-26(12-24(25)21-8-4-19(14-28)5-9-21)22(17-31-27)15-30-23-10-11-29-16-23/h2-9,12-13,17,23,29-30H,10-11,15-16H2,1H3
InChIKeyLOVNJYFCBFUYEC-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.40
Rot. Bonds5

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

4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164616898) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164616898
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H25N3O/c1-18-2-6-20(7-3-18)25-13-27-26(12-24(25)21-8-4-19(14-28)5-9-21)22(17-31-27)15-30-23-10-11-29-16-23/h2-9,12-13,17,23,29-30H,10-11,15-16H2,1H3
InChIKeyLOVNJYFCBFUYEC-UHFFFAOYSA-N
XLogP5.40
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164616898) is 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is Cc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is LOVNJYFCBFUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-18-2-6-20(7-3-18)25-13-27-26(12-24(25)21-8-4-19(14-28)5-9-21)22(17-31-27)15-30-23-10-11-29-16-23/h2-9,12-13,17,23,29-30H,10-11,15-16H2,1H3.
What are the key properties of 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 407.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164616898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).