(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine

C17H24N2O2 — CID 174473223

IUPAC(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine
SMILESC1=CCCC([C@@H](NC[C@@H]2CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C17H24N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,6,9-10,13-14,17-19H,3-5,7-8,11-12H2/t14-,17-/m1/s1
InChIKeyWKDBOWSHNCGJEG-RHSMWYFYSA-N
MW288.39 g/mol
LogP2.58
Rot. Bonds5

About (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine

(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine (PubChem CID 174473223) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine
PubChem CID174473223
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine
SMILESC1=CCCC([C@@H](NC[C@@H]2CCCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C17H24N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,6,9-10,13-14,17-19H,3-5,7-8,11-12H2/t14-,17-/m1/s1
InChIKeyWKDBOWSHNCGJEG-RHSMWYFYSA-N
XLogP2.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine?
The IUPAC name of (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine (CID 174473223) is (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine.
What is the SMILES notation for (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine?
The canonical SMILES for (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine is C1=CCCC([C@@H](NC[C@@H]2CCCNC2)C2=COC=CO2)=C1.
What is the InChIKey of (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine?
The InChIKey is WKDBOWSHNCGJEG-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-6-15(7-3-1)17(16-13-20-9-10-21-16)19-12-14-5-4-8-18-11-14/h1-2,6,9-10,13-14,17-19H,3-5,7-8,11-12H2/t14-,17-/m1/s1.
What are the key properties of (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine?
(1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine has a molecular weight of 288.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[[(3R)-piperidin-3-yl]methyl]methanamine is sourced from PubChem (CID 174473223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).