3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one

C22H26N2O3 — CID 2982858

IUPAC3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26N2O3/c1-15-19-17(25)13-22(2,3)14-18(19)27-20(15)21(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3
InChIKeyZWWHRKSALPYMOH-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.71
Rot. Bonds2

About 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one

3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (PubChem CID 2982858) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
PubChem CID2982858
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H26N2O3/c1-15-19-17(25)13-22(2,3)14-18(19)27-20(15)21(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3
InChIKeyZWWHRKSALPYMOH-UHFFFAOYSA-N
XLogP3.71
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71452341
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 834154
1-((3-Methyl-1-benzofuran-2-YL)carbonyl)-1,2,3,4-tetrahydroquinoline
CID 888386
N-[4-(4-methylpiperazino)benzyl]-1-benzofuran-2-carboxamide
CID 2738574
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 9119435
2-Benzofurancarboxamide, N-[4-[4-(3-methylphenyl)-1-piperazinyl]butyl]-
CID 11696813
[5-(4-tert-Butylphenyl)furan-2-yl]-(4-cyclohexylpiperazin-1-yl)-methanone
CID 24857856
N-[4-(4-phenylpiperazin-1-yl)butyl]-1-benzofuran-2-carboxamide
CID 51122451
6-methoxy-3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71459553
3,6,6-trimethyl-2-[(4-methyl-1-piperazinyl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one
CID 972346
3,6,6-trimethyl-4-oxo-N-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 972766
2-(2,3-dihydro-1H-indol-1-ylcarbonyl)-3,6,6-trimethyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 972947

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one (CID 2982858) is 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is ZWWHRKSALPYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-19-17(25)13-22(2,3)14-18(19)27-20(15)21(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3.
What are the key properties of 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one?
3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 366.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-(4-phenylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 2982858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).