3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C30H36FN3O — CID 72792488

IUPAC3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C30H36FN3O/c1-32(2)16-6-15-30(26-10-12-27(31)13-11-26)29-14-9-24(21-25(29)23-35-30)22-33-17-19-34(20-18-33)28-7-4-3-5-8-28/h3-5,7-14,21H,6,15-20,22-23H2,1-2H3
InChIKeyJDHVAHCODJOOKV-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.26
Rot. Bonds8

About 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792488) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792488
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC Name3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C30H36FN3O/c1-32(2)16-6-15-30(26-10-12-27(31)13-11-26)29-14-9-24(21-25(29)23-35-30)22-33-17-19-34(20-18-33)28-7-4-3-5-8-28/h3-5,7-14,21H,6,15-20,22-23H2,1-2H3
InChIKeyJDHVAHCODJOOKV-UHFFFAOYSA-N
XLogP5.26
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792488) is 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JDHVAHCODJOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-32(2)16-6-15-30(26-10-12-27(31)13-11-26)29-14-9-24(21-25(29)23-35-30)22-33-17-19-34(20-18-33)28-7-4-3-5-8-28/h3-5,7-14,21H,6,15-20,22-23H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 473.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).