3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C35H38N2O4 — CID 10099069

IUPAC3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H38N2O4/c1-39-31-23-29(24-32(40-2)35(31)41-3)34(28-17-11-6-12-18-28)37-21-19-36(20-22-37)33(38)25-30(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,23-24,30,34H,19-22,25H2,1-3H3
InChIKeyRFHHKLHLLXMGOX-UHFFFAOYSA-N
MW550.70 g/mol
LogP6.17
Rot. Bonds10

About 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 10099069) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID10099069
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H38N2O4/c1-39-31-23-29(24-32(40-2)35(31)41-3)34(28-17-11-6-12-18-28)37-21-19-36(20-22-37)33(38)25-30(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,23-24,30,34H,19-22,25H2,1-3H3
InChIKeyRFHHKLHLLXMGOX-UHFFFAOYSA-N
XLogP6.17
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 10099069) is 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is RFHHKLHLLXMGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-39-31-23-29(24-32(40-2)35(31)41-3)34(28-17-11-6-12-18-28)37-21-19-36(20-22-37)33(38)25-30(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,23-24,30,34H,19-22,25H2,1-3H3.
What are the key properties of 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 550.70 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).