1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C29H36N2O3 — CID 67015238

IUPAC1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(C)c3cccc(-c4ccc(C)cc4)c3)CC2)c(OC)c1OC
InChIInChI=1S/C29H36N2O3/c1-21-9-11-23(12-10-21)25-8-6-7-24(19-25)22(2)31-17-15-30(16-18-31)20-26-13-14-27(32-3)29(34-5)28(26)33-4/h6-14,19,22H,15-18,20H2,1-5H3
InChIKeyABTWBUUPBIIPSN-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.57
Rot. Bonds8

About 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 67015238) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID67015238
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(C)c3cccc(-c4ccc(C)cc4)c3)CC2)c(OC)c1OC
InChIInChI=1S/C29H36N2O3/c1-21-9-11-23(12-10-21)25-8-6-7-24(19-25)22(2)31-17-15-30(16-18-31)20-26-13-14-27(32-3)29(34-5)28(26)33-4/h6-14,19,22H,15-18,20H2,1-5H3
InChIKeyABTWBUUPBIIPSN-UHFFFAOYSA-N
XLogP5.57
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 67015238) is 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(C(C)c3cccc(-c4ccc(C)cc4)c3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is ABTWBUUPBIIPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-21-9-11-23(12-10-21)25-8-6-7-24(19-25)22(2)31-17-15-30(16-18-31)20-26-13-14-27(32-3)29(34-5)28(26)33-4/h6-14,19,22H,15-18,20H2,1-5H3.
What are the key properties of 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 460.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-methylphenyl)phenyl]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 67015238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).