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

C27H27N3O — CID 164628141

IUPAC4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNCCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30-13-3-2-12-28)14-24(25)22-10-6-20(16-29)7-11-22/h4-11,14-15,18,30H,2-3,12-13,17,28H2,1H3
InChIKeyAHGMJGVIAVWRQV-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.78
Rot. Bonds8

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

4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 164628141) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID164628141
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNCCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30-13-3-2-12-28)14-24(25)22-10-6-20(16-29)7-11-22/h4-11,14-15,18,30H,2-3,12-13,17,28H2,1H3
InChIKeyAHGMJGVIAVWRQV-UHFFFAOYSA-N
XLogP5.78
TPSA74.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
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-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (CID 164628141) is 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is Cc1ccc(-c2cc3occ(CNCCCCN)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is AHGMJGVIAVWRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30-13-3-2-12-28)14-24(25)22-10-6-20(16-29)7-11-22/h4-11,14-15,18,30H,2-3,12-13,17,28H2,1H3.
What are the key properties of 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 409.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-aminobutylamino)methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).