[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate

C25H32N2O4 — CID 91565409

IUPAC[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(OC(C)=O)O4)CC2)cc1
InChIInChI=1S/C25H32N2O4/c1-16-17(2)24-22(15-25(5,31-24)30-19(4)28)18(3)23(16)27-13-11-26(12-14-27)20-7-9-21(29-6)10-8-20/h7-10H,11-15H2,1-6H3
InChIKeyVMKIGJBCLGQUCG-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.16
Rot. Bonds4

About [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate

[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate (PubChem CID 91565409) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate.

Molecular Properties

Compound Name[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate
PubChem CID91565409
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(OC(C)=O)O4)CC2)cc1
InChIInChI=1S/C25H32N2O4/c1-16-17(2)24-22(15-25(5,31-24)30-19(4)28)18(3)23(16)27-13-11-26(12-14-27)20-7-9-21(29-6)10-8-20/h7-10H,11-15H2,1-6H3
InChIKeyVMKIGJBCLGQUCG-UHFFFAOYSA-N
XLogP4.16
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine
CID 59485089
5-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2,2,4,6,7-pentamethyl-1-benzofuran-3-one
CID 66760383
7-methoxy-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6-tetramethyl-1-benzofuran-3-one
CID 66760929
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 22111107
1-[3-methoxy-2,2,4,6,7-pentamethyl-3-(4-methylphenyl)-1-benzofuran-5-yl]-4-(4-methoxyphenyl)piperazine
CID 10163989
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2,4,6,7-pentamethyl-3-naphthalen-1-yl-1-benzofuran-3-ol
CID 10142866
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-1-benzofuran-3-ol
CID 91568419
1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine
CID 10187155
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25465660
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-(4-methoxyphenyl)piperidine
CID 10130315

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate?
The IUPAC name of [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate (CID 91565409) is [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate.
What is the SMILES notation for [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate?
The canonical SMILES for [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(OC(C)=O)O4)CC2)cc1.
What is the InChIKey of [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate?
The InChIKey is VMKIGJBCLGQUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16-17(2)24-22(15-25(5,31-24)30-19(4)28)18(3)23(16)27-13-11-26(12-14-27)20-7-9-21(29-6)10-8-20/h7-10H,11-15H2,1-6H3.
What are the key properties of [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate?
[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate has a molecular weight of 424.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl] acetate is sourced from PubChem (CID 91565409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).