6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline

C29H31N3O — CID 10717844

IUPAC6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
SMILESc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O/c1-3-8-25(9-4-1)29(26-10-5-2-6-11-26)33-21-20-31-16-18-32(19-17-31)23-24-13-14-28-27(22-24)12-7-15-30-28/h1-15,22,29H,16-21,23H2
InChIKeyWKFITCNCHMQXOA-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.16
Rot. Bonds8

About 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline

6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline (PubChem CID 10717844) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
PubChem CID10717844
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
SMILESc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O/c1-3-8-25(9-4-1)29(26-10-5-2-6-11-26)33-21-20-31-16-18-32(19-17-31)23-24-13-14-28-27(22-24)12-7-15-30-28/h1-15,22,29H,16-21,23H2
InChIKeyWKFITCNCHMQXOA-UHFFFAOYSA-N
XLogP5.16
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline (CID 10717844) is 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline is c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1.
What is the InChIKey of 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is WKFITCNCHMQXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-3-8-25(9-4-1)29(26-10-5-2-6-11-26)33-21-20-31-16-18-32(19-17-31)23-24-13-14-28-27(22-24)12-7-15-30-28/h1-15,22,29H,16-21,23H2.
What are the key properties of 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline has a molecular weight of 437.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 10717844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).