2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C21H24N2O4 — CID 3165040

IUPAC2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-19-17(24)4-3-5-18(19)27-20(14)21(25)23-12-10-22(11-13-23)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyIMULGRIIXOBQRY-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.08
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 3165040) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID3165040
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-19-17(24)4-3-5-18(19)27-20(14)21(25)23-12-10-22(11-13-23)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3
InChIKeyIMULGRIIXOBQRY-UHFFFAOYSA-N
XLogP3.08
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71452341
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 10092819
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 57873531
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 834154
N-(4-Methoxyphenyl)-N-(1-phenethylpiperidin-4-yl)furan-2-carboxamide
CID 137700077
1-((3-Methyl-1-benzofuran-2-YL)carbonyl)-1,2,3,4-tetrahydroquinoline
CID 888386
5-iodo-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzofuran-2-carboxamide
CID 44393403
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 118722639
N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-1-benzofuran-2-carboxamide
CID 2444004
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 2467896
N-[4-(4-methylpiperazino)benzyl]-1-benzofuran-2-carboxamide
CID 2738574
N-(5-methoxy-2-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 6472730

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 3165040) is 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is COc1ccc(N2CCN(C(=O)c3oc4c(c3C)C(=O)CCC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is IMULGRIIXOBQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-19-17(24)4-3-5-18(19)27-20(14)21(25)23-12-10-22(11-13-23)15-6-8-16(26-2)9-7-15/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 368.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 3165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).