1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine

C25H34N2O3 — CID 59485086

IUPAC1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1OC
InChIInChI=1S/C25H34N2O3/c1-16-17(2)24-20(15-25(4,5)30-24)18(3)23(16)27-12-10-26(11-13-27)19-8-9-21(28-6)22(14-19)29-7/h8-9,14H,10-13,15H2,1-7H3
InChIKeySMBFYIUBVQEPHH-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.67
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine

1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine (PubChem CID 59485086) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine
PubChem CID59485086
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1OC
InChIInChI=1S/C25H34N2O3/c1-16-17(2)24-20(15-25(4,5)30-24)18(3)23(16)27-12-10-26(11-13-27)19-8-9-21(28-6)22(14-19)29-7/h8-9,14H,10-13,15H2,1-7H3
InChIKeySMBFYIUBVQEPHH-UHFFFAOYSA-N
XLogP4.67
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine (CID 59485086) is 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine?
The InChIKey is SMBFYIUBVQEPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-16-17(2)24-20(15-25(4,5)30-24)18(3)23(16)27-12-10-26(11-13-27)19-8-9-21(28-6)22(14-19)29-7/h8-9,14H,10-13,15H2,1-7H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine?
1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine has a molecular weight of 410.56 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazine is sourced from PubChem (CID 59485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).