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

C19H30N2O4S — CID 23723202

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine
SMILESC=CCS(=O)(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H30N2O4S/c1-5-13-26(22,23)21-11-6-7-17(15-21)20(2)12-10-16-8-9-18(24-3)19(14-16)25-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3
InChIKeyNARLWIWTCKQFHI-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.16
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine (PubChem CID 23723202) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine
PubChem CID23723202
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine
SMILESC=CCS(=O)(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H30N2O4S/c1-5-13-26(22,23)21-11-6-7-17(15-21)20(2)12-10-16-8-9-18(24-3)19(14-16)25-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3
InChIKeyNARLWIWTCKQFHI-UHFFFAOYSA-N
XLogP2.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine (CID 23723202) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine is C=CCS(=O)(=O)N1CCCC(N(C)CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine?
The InChIKey is NARLWIWTCKQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-5-13-26(22,23)21-11-6-7-17(15-21)20(2)12-10-16-8-9-18(24-3)19(14-16)25-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-prop-2-enylsulfonylpiperidin-3-amine has a molecular weight of 382.53 g/mol, XLogP of 2.16, 9 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-prop-2-enylsulfonylpiperidin-3-amine is sourced from PubChem (CID 23723202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).