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

C22H27NO2S — CID 2218441

IUPAC(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2S/c1-25-15-16-26-21-10-6-5-9-20(21)22(24)23-13-11-19(12-14-23)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
InChIKeyYOVXRKGEYIQZML-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.52
Rot. Bonds7

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

(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (PubChem CID 2218441) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
PubChem CID2218441
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
SMILESCOCCSc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27NO2S/c1-25-15-16-26-21-10-6-5-9-20(21)22(24)23-13-11-19(12-14-23)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
InChIKeyYOVXRKGEYIQZML-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218448
ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 7126629
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(3-amino-2-methylphenyl)-(4-benzylpiperidin-1-yl)methanone
CID 28723214
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 119484876
2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylethyl benzoate
CID 127260288
2-(2-methoxyethylsulfanyl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2218475
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone (CID 2218441) is (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is COCCSc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
The InChIKey is YOVXRKGEYIQZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-25-15-16-26-21-10-6-5-9-20(21)22(24)23-13-11-19(12-14-23)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone?
(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone has a molecular weight of 369.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 2218441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).