(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine

C22H38N2O — CID 143379942

IUPAC(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine
SMILESC=C/C=C1C(=C(/CC)OCCCN2CCCCC2)\CCN(C)[C@H]\1CC
InChIInChI=1S/C22H38N2O/c1-5-12-19-20(13-17-23(4)21(19)6-2)22(7-3)25-18-11-16-24-14-9-8-10-15-24/h5,12,21H,1,6-11,13-18H2,2-4H3/b19-12+,22-20+/t21-/m0/s1
InChIKeyHNHALBKLAYGXGJ-SSPROWBNSA-N
MW346.56 g/mol
LogP4.77
Rot. Bonds8

About (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine

(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine (PubChem CID 143379942) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine.

Molecular Properties

Compound Name(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine
PubChem CID143379942
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine
SMILESC=C/C=C1C(=C(/CC)OCCCN2CCCCC2)\CCN(C)[C@H]\1CC
InChIInChI=1S/C22H38N2O/c1-5-12-19-20(13-17-23(4)21(19)6-2)22(7-3)25-18-11-16-24-14-9-8-10-15-24/h5,12,21H,1,6-11,13-18H2,2-4H3/b19-12+,22-20+/t21-/m0/s1
InChIKeyHNHALBKLAYGXGJ-SSPROWBNSA-N
XLogP4.77
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine?
The IUPAC name of (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine (CID 143379942) is (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine.
What is the SMILES notation for (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine?
The canonical SMILES for (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine is C=C/C=C1C(=C(/CC)OCCCN2CCCCC2)\CCN(C)[C@H]\1CC.
What is the InChIKey of (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine?
The InChIKey is HNHALBKLAYGXGJ-SSPROWBNSA-N. The full InChI is InChI=1S/C22H38N2O/c1-5-12-19-20(13-17-23(4)21(19)6-2)22(7-3)25-18-11-16-24-14-9-8-10-15-24/h5,12,21H,1,6-11,13-18H2,2-4H3/b19-12+,22-20+/t21-/m0/s1.
What are the key properties of (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine?
(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine has a molecular weight of 346.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine is sourced from PubChem (CID 143379942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).