4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride

C32H38Cl2N4O — CID 22677861

IUPAC4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C32H36N4O.2ClH/c1-3-35(4-2)32(37)28-17-15-27(16-18-28)31(29-14-8-12-26-13-9-19-33-30(26)29)36-22-20-34(21-23-36)24-25-10-6-5-7-11-25;;/h5-19,31H,3-4,20-24H2,1-2H3;2*1H
InChIKeyUYQZROPPRZUHLW-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.47
Rot. Bonds8

About 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride

4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride (PubChem CID 22677861) has the molecular formula C32H38Cl2N4O and a molecular weight of 565.59 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
PubChem CID22677861
Molecular FormulaC32H38Cl2N4O
Molecular Weight565.59 g/mol
Exact Mass564.24
IUPAC Name4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C32H36N4O.2ClH/c1-3-35(4-2)32(37)28-17-15-27(16-18-28)31(29-14-8-12-26-13-9-19-33-30(26)29)36-22-20-34(21-23-36)24-25-10-6-5-7-11-25;;/h5-19,31H,3-4,20-24H2,1-2H3;2*1H
InChIKeyUYQZROPPRZUHLW-UHFFFAOYSA-N
XLogP6.47
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride
CID 22677871
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
CID 67242524
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
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
N,N-diethyl-4-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]cyclohexa-1,3-diene-1-carboxamide
CID 163840716
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 157230546
2-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109309414
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
4-[(4-chlorophenyl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10786358

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride (CID 22677861) is 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride is CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride?
The InChIKey is UYQZROPPRZUHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O.2ClH/c1-3-35(4-2)32(37)28-17-15-27(16-18-28)31(29-14-8-12-26-13-9-19-33-30(26)29)36-22-20-34(21-23-36)24-25-10-6-5-7-11-25;;/h5-19,31H,3-4,20-24H2,1-2H3;2*1H.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride?
4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride has a molecular weight of 565.59 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride is sourced from PubChem (CID 22677861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).