1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C23H27FN2O — CID 72793640

IUPAC1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3
InChIKeyKOVDRHIYPMJOOJ-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.98
Rot. Bonds8

About 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793640) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID72793640
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3
InChIKeyKOVDRHIYPMJOOJ-UHFFFAOYSA-N
XLogP4.98
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 72793640) is 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is KOVDRHIYPMJOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-3-4-13-26(2)14-5-12-23(20-7-9-21(24)10-8-20)22-11-6-18(16-25)15-19(22)17-27-23/h6-11,15H,3-5,12-14,17H2,1-2H3.
What are the key properties of 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 366.48 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).