3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

C23H26N2O3 — CID 177381148

IUPAC3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESCc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-8-10-18(11-9-17)22(26)25-15-13-24(14-16-25)12-4-7-21-19-5-2-3-6-20(19)23(27)28-21/h2-3,5-6,8-11,21H,4,7,12-16H2,1H3
InChIKeyFCZVZSWCNLKRDZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.44
Rot. Bonds5

About 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (PubChem CID 177381148) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
PubChem CID177381148
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESCc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-8-10-18(11-9-17)22(26)25-15-13-24(14-16-25)12-4-7-21-19-5-2-3-6-20(19)23(27)28-21/h2-3,5-6,8-11,21H,4,7,12-16H2,1H3
InChIKeyFCZVZSWCNLKRDZ-UHFFFAOYSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381154
3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381156
3-[3-[4-(7-chloro-1H-indole-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381162
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381129
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-(4-methylphenyl)methanone
CID 9003924
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (CID 177381148) is 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is Cc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The InChIKey is FCZVZSWCNLKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-8-10-18(11-9-17)22(26)25-15-13-24(14-16-25)12-4-7-21-19-5-2-3-6-20(19)23(27)28-21/h2-3,5-6,8-11,21H,4,7,12-16H2,1H3.
What are the key properties of 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 177381148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).