(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone

C19H29NO2S — CID 45219638

IUPAC(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
SMILESCOc1c(C)cc(C(=O)C2CCCN(CCCSC)C2)cc1C
InChIInChI=1S/C19H29NO2S/c1-14-11-17(12-15(2)19(14)22-3)18(21)16-7-5-8-20(13-16)9-6-10-23-4/h11-12,16H,5-10,13H2,1-4H3
InChIKeyDZJWNAUSALGFLF-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.96
Rot. Bonds7

About (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone

(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone (PubChem CID 45219638) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
PubChem CID45219638
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
SMILESCOc1c(C)cc(C(=O)C2CCCN(CCCSC)C2)cc1C
InChIInChI=1S/C19H29NO2S/c1-14-11-17(12-15(2)19(14)22-3)18(21)16-7-5-8-20(13-16)9-6-10-23-4/h11-12,16H,5-10,13H2,1-4H3
InChIKeyDZJWNAUSALGFLF-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 42209681
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289
(5-chloro-2-methoxyphenyl)-[(3R)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone
CID 26407940
(4-methoxy-3,5-dimethylphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45231207
[(3R)-1-cyclopentylpiperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 25279925
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25374648
N-[4-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 45207136
1-[4-[[(3R)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42286949
2-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95556565
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 25286163
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28871487
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methanone
CID 42513467

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The IUPAC name of (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone (CID 45219638) is (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The canonical SMILES for (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone is COc1c(C)cc(C(=O)C2CCCN(CCCSC)C2)cc1C.
What is the InChIKey of (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
The InChIKey is DZJWNAUSALGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-14-11-17(12-15(2)19(14)22-3)18(21)16-7-5-8-20(13-16)9-6-10-23-4/h11-12,16H,5-10,13H2,1-4H3.
What are the key properties of (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone?
(4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone has a molecular weight of 335.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,5-dimethylphenyl)-[1-(3-methylsulfanylpropyl)piperidin-3-yl]methanone is sourced from PubChem (CID 45219638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).