1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone

C21H21ClN3O+ — CID 7211832

IUPAC1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H20ClN3O/c22-17-6-7-18-19(15-17)23-9-8-20(18)24-10-12-25(13-11-24)21(26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2/p+1
InChIKeyQBUVEVZCCPGHJA-UHFFFAOYSA-O
MW366.87 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone

1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 7211832) has the molecular formula C21H21ClN3O+ and a molecular weight of 366.87 g/mol. Its IUPAC name is 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID7211832
Molecular FormulaC21H21ClN3O+
Molecular Weight366.87 g/mol
Exact Mass366.14
IUPAC Name1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H20ClN3O/c22-17-6-7-18-19(15-17)23-9-8-20(18)24-10-12-25(13-11-24)21(26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2/p+1
InChIKeyQBUVEVZCCPGHJA-UHFFFAOYSA-O
XLogP3.20
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-4-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7786020
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189217
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
CID 6934369
7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium
CID 9109540
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
2-(4-chlorophenyl)-1-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethanone
CID 113079110
[2-[2-(4-benzylsulfonylpiperazin-1-yl)-4-chlorophenoxy]acetyl] 2-[4-chloro-2-[4-(2-phenylacetyl)piperazin-1-yl]phenoxy]acetate
CID 123741704
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 2437970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone (CID 7211832) is 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is QBUVEVZCCPGHJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN3O/c22-17-6-7-18-19(15-17)23-9-8-20(18)24-10-12-25(13-11-24)21(26)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2/p+1.
What are the key properties of 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone?
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 366.87 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 7211832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).