1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine

C35H45N3O2 — CID 10187155

IUPAC1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(N3CCC(c5ccccc5)CC3)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C35H45N3O2/c1-24-25(2)33-31(26(3)32(24)37-22-20-36(21-23-37)29-12-14-30(39-6)15-13-29)34(35(4,5)40-33)38-18-16-28(17-19-38)27-10-8-7-9-11-27/h7-15,28,34H,16-23H2,1-6H3
InChIKeyRLOKQDUQBDVLBW-UHFFFAOYSA-N
MW539.76 g/mol
LogP7.04
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine

1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine (PubChem CID 10187155) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine
PubChem CID10187155
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(N3CCC(c5ccccc5)CC3)C(C)(C)O4)CC2)cc1
InChIInChI=1S/C35H45N3O2/c1-24-25(2)33-31(26(3)32(24)37-22-20-36(21-23-37)29-12-14-30(39-6)15-13-29)34(35(4,5)40-33)38-18-16-28(17-19-38)27-10-8-7-9-11-27/h7-15,28,34H,16-23H2,1-6H3
InChIKeyRLOKQDUQBDVLBW-UHFFFAOYSA-N
XLogP7.04
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine (CID 10187155) is 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)C(N3CCC(c5ccccc5)CC3)C(C)(C)O4)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine?
The InChIKey is RLOKQDUQBDVLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-24-25(2)33-31(26(3)32(24)37-22-20-36(21-23-37)29-12-14-30(39-6)15-13-29)34(35(4,5)40-33)38-18-16-28(17-19-38)27-10-8-7-9-11-27/h7-15,28,34H,16-23H2,1-6H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine?
1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine has a molecular weight of 539.76 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[2,2,4,6,7-pentamethyl-3-(4-phenylpiperidin-1-yl)-3H-1-benzofuran-5-yl]piperazine is sourced from PubChem (CID 10187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).