1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine

C20H31NO4S — CID 16884120

IUPAC1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)C1
InChIInChI=1S/C20H31NO4S/c1-15-11-16(2)14-21(13-15)26(22,23)10-6-9-24-18-8-5-7-17-12-20(3,4)25-19(17)18/h5,7-8,15-16H,6,9-14H2,1-4H3
InChIKeyKMEHJBGVELMRIM-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine

1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine (PubChem CID 16884120) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine
PubChem CID16884120
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)C1
InChIInChI=1S/C20H31NO4S/c1-15-11-16(2)14-21(13-15)26(22,23)10-6-9-24-18-8-5-7-17-12-20(3,4)25-19(17)18/h5,7-8,15-16H,6,9-14H2,1-4H3
InChIKeyKMEHJBGVELMRIM-UHFFFAOYSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.48
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

1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
CID 16884126
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884108
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42439793
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
CID 141497345
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
CID 61397191
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 32600877
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine?
The IUPAC name of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine (CID 16884120) is 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine.
What is the SMILES notation for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine?
The canonical SMILES for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine is CC1CC(C)CN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)C1.
What is the InChIKey of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine?
The InChIKey is KMEHJBGVELMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-15-11-16(2)14-21(13-15)26(22,23)10-6-9-24-18-8-5-7-17-12-20(3,4)25-19(17)18/h5,7-8,15-16H,6,9-14H2,1-4H3.
What are the key properties of 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine?
1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine has a molecular weight of 381.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 16884120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).