[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

C30H31N3O3 — CID 127051130

IUPAC[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)oc2c1
InChIInChI=1S/C30H31N3O3/c1-3-31(4-2)26-15-12-24-20-28(36-27(24)21-26)29(34)22-10-13-25(14-11-22)32-16-18-33(19-17-32)30(35)23-8-6-5-7-9-23/h5-15,20-21H,3-4,16-19H2,1-2H3
InChIKeyMUJDLWVESFLQFC-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.47
Rot. Bonds7

About [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (PubChem CID 127051130) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
PubChem CID127051130
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)oc2c1
InChIInChI=1S/C30H31N3O3/c1-3-31(4-2)26-15-12-24-20-28(36-27(24)21-26)29(34)22-10-13-25(14-11-22)32-16-18-33(19-17-32)30(35)23-8-6-5-7-9-23/h5-15,20-21H,3-4,16-19H2,1-2H3
InChIKeyMUJDLWVESFLQFC-UHFFFAOYSA-N
XLogP5.47
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (CID 127051130) is [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)oc2c1.
What is the InChIKey of [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The InChIKey is MUJDLWVESFLQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-3-31(4-2)26-15-12-24-20-28(36-27(24)21-26)29(34)22-10-13-25(14-11-22)32-16-18-33(19-17-32)30(35)23-8-6-5-7-9-23/h5-15,20-21H,3-4,16-19H2,1-2H3.
What are the key properties of [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
[4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone has a molecular weight of 481.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoylpiperazin-1-yl)phenyl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 127051130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).