3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline

C29H31N3O — CID 10599113

IUPAC3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
SMILESc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O/c1-3-9-25(10-4-1)29(26-11-5-2-6-12-26)33-20-19-31-15-17-32(18-16-31)23-24-21-27-13-7-8-14-28(27)30-22-24/h1-14,21-22,29H,15-20,23H2
InChIKeyWOASQHJMSWRIGZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.16
Rot. Bonds8

About 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline

3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline (PubChem CID 10599113) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
PubChem CID10599113
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline
SMILESc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O/c1-3-9-25(10-4-1)29(26-11-5-2-6-12-26)33-20-19-31-15-17-32(18-16-31)23-24-21-27-13-7-8-14-28(27)30-22-24/h1-14,21-22,29H,15-20,23H2
InChIKeyWOASQHJMSWRIGZ-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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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
Alpha-quinidine
CID 2757
(9R)-Cinchonan-9-ol
CID 5702153
2-morpholino-6-(quinolin-8-yl)-4H-pyran-4-one
CID 16204049
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
CID 11754399
Quinoline, 4-(4-morpholinyl)-2-(2-pyridinyl)-
CID 453059
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Epicinchonidine
CID 6916142
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10050311
(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534
4-(Diphenylmethyl)-alpha-((quinolinyloxy)methyl)-1-piperazinoethanol
CID 195634

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline (CID 10599113) is 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline is c1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is WOASQHJMSWRIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-3-9-25(10-4-1)29(26-11-5-2-6-12-26)33-20-19-31-15-17-32(18-16-31)23-24-21-27-13-7-8-14-28(27)30-22-24/h1-14,21-22,29H,15-20,23H2.
What are the key properties of 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline?
3-[[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 3-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 10599113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).