(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone

C21H27N2O2S+ — CID 2218448

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3/p+1
InChIKeyXRDYLPQBBHHDJE-UHFFFAOYSA-O
MW371.53 g/mol
LogP1.97
Rot. Bonds7

About (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (PubChem CID 2218448) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
PubChem CID2218448
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3/p+1
InChIKeyXRDYLPQBBHHDJE-UHFFFAOYSA-O
XLogP1.97
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218441
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate
CID 127260288
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 7126629
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone
CID 2373131
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
2-(2-methoxyethylsulfanyl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2218475

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (CID 2218448) is (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is COCCSc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The InChIKey is XRDYLPQBBHHDJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone has a molecular weight of 371.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 2218448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).