N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine

C17H28N2O4S — CID 23723466

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C17H28N2O4S/c1-18(15-6-5-10-19(13-15)24(4,20)21)11-9-14-7-8-16(22-2)17(12-14)23-3/h7-8,12,15H,5-6,9-11,13H2,1-4H3
InChIKeyBKLABWPPEFBLBH-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.60
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine (PubChem CID 23723466) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine
PubChem CID23723466
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC
InChIInChI=1S/C17H28N2O4S/c1-18(15-6-5-10-19(13-15)24(4,20)21)11-9-14-7-8-16(22-2)17(12-14)23-3/h7-8,12,15H,5-6,9-11,13H2,1-4H3
InChIKeyBKLABWPPEFBLBH-UHFFFAOYSA-N
XLogP1.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine (CID 23723466) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine is COc1ccc(CCN(C)C2CCCN(S(C)(=O)=O)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine?
The InChIKey is BKLABWPPEFBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-18(15-6-5-10-19(13-15)24(4,20)21)11-9-14-7-8-16(22-2)17(12-14)23-3/h7-8,12,15H,5-6,9-11,13H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine has a molecular weight of 356.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidin-3-amine is sourced from PubChem (CID 23723466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).