1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine

C29H36N2O2 — CID 10623172

IUPAC1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine
SMILESCOc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H36N2O2/c1-32-28-16-8-10-25(24-28)11-9-17-30-18-20-31(21-19-30)22-23-33-29(26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-8,10,12-16,24,29H,9,11,17-23H2,1H3
InChIKeyKTYYNPXOHIIOHX-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.05
Rot. Bonds11

About 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine

1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine (PubChem CID 10623172) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine
PubChem CID10623172
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine
SMILESCOc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H36N2O2/c1-32-28-16-8-10-25(24-28)11-9-17-30-18-20-31(21-19-30)22-23-33-29(26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-8,10,12-16,24,29H,9,11,17-23H2,1H3
InChIKeyKTYYNPXOHIIOHX-UHFFFAOYSA-N
XLogP5.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine (CID 10623172) is 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine is COc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine?
The InChIKey is KTYYNPXOHIIOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-32-28-16-8-10-25(24-28)11-9-17-30-18-20-31(21-19-30)22-23-33-29(26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-8,10,12-16,24,29H,9,11,17-23H2,1H3.
What are the key properties of 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine?
1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine has a molecular weight of 444.62 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-4-[3-(3-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 10623172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).