(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine

C20H29FN2S — CID 170192403

IUPAC(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine
SMILESC=C(/C=C\SC)CNCC1CCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H29FN2S/c1-17(10-14-24-2)15-22-16-18-7-11-23(12-8-18)13-9-19-5-3-4-6-20(19)21/h3-6,10,14,18,22H,1,7-9,11-13,15-16H2,2H3/b14-10-
InChIKeyIFBSEYQMAKTGPS-UVTDQMKNSA-N
MW348.53 g/mol
LogP4.10
Rot. Bonds9

About (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine

(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine (PubChem CID 170192403) has the molecular formula C20H29FN2S and a molecular weight of 348.53 g/mol. Its IUPAC name is (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine
PubChem CID170192403
Molecular FormulaC20H29FN2S
Molecular Weight348.53 g/mol
Exact Mass348.20
IUPAC Name(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine
SMILESC=C(/C=C\SC)CNCC1CCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H29FN2S/c1-17(10-14-24-2)15-22-16-18-7-11-23(12-8-18)13-9-19-5-3-4-6-20(19)21/h3-6,10,14,18,22H,1,7-9,11-13,15-16H2,2H3/b14-10-
InChIKeyIFBSEYQMAKTGPS-UVTDQMKNSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine?
The IUPAC name of (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine (CID 170192403) is (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine.
What is the SMILES notation for (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine?
The canonical SMILES for (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine is C=C(/C=C\SC)CNCC1CCN(CCc2ccccc2F)CC1.
What is the InChIKey of (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine?
The InChIKey is IFBSEYQMAKTGPS-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H29FN2S/c1-17(10-14-24-2)15-22-16-18-7-11-23(12-8-18)13-9-19-5-3-4-6-20(19)21/h3-6,10,14,18,22H,1,7-9,11-13,15-16H2,2H3/b14-10-.
What are the key properties of (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine?
(Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine has a molecular weight of 348.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-methylsulfanylbut-3-en-1-amine is sourced from PubChem (CID 170192403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).