N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride

C31H37Cl2N5O — CID 22677871

IUPACN,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C31H35N5O.2ClH/c1-3-35(4-2)31(37)26-15-13-25(14-16-26)30(28-12-7-9-24-10-8-18-33-29(24)28)36-21-19-34(20-22-36)23-27-11-5-6-17-32-27;;/h5-18,30H,3-4,19-23H2,1-2H3;2*1H
InChIKeyBCBMETVPEYPLOS-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.86
Rot. Bonds8

About N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride

N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride (PubChem CID 22677871) has the molecular formula C31H37Cl2N5O and a molecular weight of 566.58 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride
PubChem CID22677871
Molecular FormulaC31H37Cl2N5O
Molecular Weight566.58 g/mol
Exact Mass565.24
IUPAC NameN,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C31H35N5O.2ClH/c1-3-35(4-2)31(37)26-15-13-25(14-16-26)30(28-12-7-9-24-10-8-18-33-29(24)28)36-21-19-34(20-22-36)23-27-11-5-6-17-32-27;;/h5-18,30H,3-4,19-23H2,1-2H3;2*1H
InChIKeyBCBMETVPEYPLOS-UHFFFAOYSA-N
XLogP5.86
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride with MolForge

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Related Compounds

4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
CID 22677861
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
CID 67242524
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
N,N-diethyl-4-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]cyclohexa-1,3-diene-1-carboxamide
CID 163840716
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N-ethyl-N-methyl-4-[(R)-pyridin-3-yl-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methyl]benzamide
CID 57401137
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
N,N-diethylbenzamide;methyl N-[3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]amino]phenyl]carbamate
CID 142891892
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(3-methylphenyl)methyl]benzamide
CID 67967833
N,N-diethyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 10117292
1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanol
CID 141230440

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride?
The IUPAC name of N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride (CID 22677871) is N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride?
The canonical SMILES for N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride is CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccn3)CC2)cc1.Cl.Cl.
What is the InChIKey of N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride?
The InChIKey is BCBMETVPEYPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.2ClH/c1-3-35(4-2)31(37)26-15-13-25(14-16-26)30(28-12-7-9-24-10-8-18-33-29(24)28)36-21-19-34(20-22-36)23-27-11-5-6-17-32-27;;/h5-18,30H,3-4,19-23H2,1-2H3;2*1H.
What are the key properties of N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride?
N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride has a molecular weight of 566.58 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride is sourced from PubChem (CID 22677871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).