1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine

C22H33NO3 — CID 88951603

IUPAC1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine
SMILESC=C1O[C@@H](C2C=CC(CN3CCC(OCCC)CC3)=CC2)CO/C1=C/C
InChIInChI=1S/C22H33NO3/c1-4-14-24-20-10-12-23(13-11-20)15-18-6-8-19(9-7-18)22-16-25-21(5-2)17(3)26-22/h5-8,19-20,22H,3-4,9-16H2,1-2H3/b21-5+/t19?,22-/m1/s1
InChIKeyIFKXGPGZSAKRAT-CYDIEGTRSA-N
MW359.51 g/mol
LogP4.21
Rot. Bonds6

About 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine

1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine (PubChem CID 88951603) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine.

Molecular Properties

Compound Name1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine
PubChem CID88951603
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine
SMILESC=C1O[C@@H](C2C=CC(CN3CCC(OCCC)CC3)=CC2)CO/C1=C/C
InChIInChI=1S/C22H33NO3/c1-4-14-24-20-10-12-23(13-11-20)15-18-6-8-19(9-7-18)22-16-25-21(5-2)17(3)26-22/h5-8,19-20,22H,3-4,9-16H2,1-2H3/b21-5+/t19?,22-/m1/s1
InChIKeyIFKXGPGZSAKRAT-CYDIEGTRSA-N
XLogP4.21
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine?
The IUPAC name of 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine (CID 88951603) is 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine.
What is the SMILES notation for 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine?
The canonical SMILES for 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine is C=C1O[C@@H](C2C=CC(CN3CCC(OCCC)CC3)=CC2)CO/C1=C/C.
What is the InChIKey of 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine?
The InChIKey is IFKXGPGZSAKRAT-CYDIEGTRSA-N. The full InChI is InChI=1S/C22H33NO3/c1-4-14-24-20-10-12-23(13-11-20)15-18-6-8-19(9-7-18)22-16-25-21(5-2)17(3)26-22/h5-8,19-20,22H,3-4,9-16H2,1-2H3/b21-5+/t19?,22-/m1/s1.
What are the key properties of 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine?
1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine has a molecular weight of 359.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2S,5E)-5-ethylidene-6-methylidene-1,4-dioxan-2-yl]cyclohexa-1,5-dien-1-yl]methyl]-4-propoxypiperidine is sourced from PubChem (CID 88951603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).