[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

C27H40N2O4 — CID 69142199

IUPAC[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCN(CC1CCN(C(=O)C2CCOCC2)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C27H40N2O4/c1-3-28(18-22-9-13-29(14-10-22)27(30)24-11-15-31-16-12-24)21(2)17-25-19-32-20-26(33-25)23-7-5-4-6-8-23/h4-5,7,19-22,24H,3,6,8-18H2,1-2H3
InChIKeyCHMDLQNDFNGVPL-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.76
Rot. Bonds8

About [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone

[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 69142199) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID69142199
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCN(CC1CCN(C(=O)C2CCOCC2)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C27H40N2O4/c1-3-28(18-22-9-13-29(14-10-22)27(30)24-11-15-31-16-12-24)21(2)17-25-19-32-20-26(33-25)23-7-5-4-6-8-23/h4-5,7,19-22,24H,3,6,8-18H2,1-2H3
InChIKeyCHMDLQNDFNGVPL-UHFFFAOYSA-N
XLogP4.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 69142199) is [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is CCN(CC1CCN(C(=O)C2CCOCC2)CC1)C(C)CC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CHMDLQNDFNGVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-3-28(18-22-9-13-29(14-10-22)27(30)24-11-15-31-16-12-24)21(2)17-25-19-32-20-26(33-25)23-7-5-4-6-8-23/h4-5,7,19-22,24H,3,6,8-18H2,1-2H3.
What are the key properties of [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 456.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 69142199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).