2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline

C18H30N2O3S — CID 59452666

IUPAC2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline
SMILESCCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(CC)cc1N
InChIInChI=1S/C18H30N2O3S/c1-4-15-12-16(19)18(23-5-2)13-17(15)20-9-6-14(7-10-20)8-11-24(3,21)22/h12-14H,4-11,19H2,1-3H3
InChIKeyTXZNHTJDQRAJIE-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.88
Rot. Bonds7

About 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline

2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline (PubChem CID 59452666) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline
PubChem CID59452666
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline
SMILESCCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(CC)cc1N
InChIInChI=1S/C18H30N2O3S/c1-4-15-12-16(19)18(23-5-2)13-17(15)20-9-6-14(7-10-20)8-11-24(3,21)22/h12-14H,4-11,19H2,1-3H3
InChIKeyTXZNHTJDQRAJIE-UHFFFAOYSA-N
XLogP2.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline?
The IUPAC name of 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline (CID 59452666) is 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline?
The canonical SMILES for 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline is CCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(CC)cc1N.
What is the InChIKey of 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline?
The InChIKey is TXZNHTJDQRAJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-4-15-12-16(19)18(23-5-2)13-17(15)20-9-6-14(7-10-20)8-11-24(3,21)22/h12-14H,4-11,19H2,1-3H3.
What are the key properties of 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline?
2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline has a molecular weight of 354.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 59452666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).