[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane

C25H42N2O3 — CID 145402939

IUPAC[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane
SMILESCCCOC(C)C.CN1CCC(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1
InChIInChI=1S/C19H28N2O2.C6H14O/c1-18(2)14-19(9-13-23-18,15-7-11-21(3)12-8-15)17(22)16-6-4-5-10-20-16;1-4-5-7-6(2)3/h4-6,10,15H,7-9,11-14H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUBWMFVXLRQQGAE-UHFFFAOYSA-N
MW418.62 g/mol
LogP5.00
Rot. Bonds6

About [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane

[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane (PubChem CID 145402939) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane.

Molecular Properties

Compound Name[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane
PubChem CID145402939
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane
SMILESCCCOC(C)C.CN1CCC(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1
InChIInChI=1S/C19H28N2O2.C6H14O/c1-18(2)14-19(9-13-23-18,15-7-11-21(3)12-8-15)17(22)16-6-4-5-10-20-16;1-4-5-7-6(2)3/h4-6,10,15H,7-9,11-14H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUBWMFVXLRQQGAE-UHFFFAOYSA-N
XLogP5.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane?
The IUPAC name of [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane (CID 145402939) is [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane.
What is the SMILES notation for [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane?
The canonical SMILES for [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane is CCCOC(C)C.CN1CCC(C2(C(=O)c3ccccn3)CCOC(C)(C)C2)CC1.
What is the InChIKey of [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane?
The InChIKey is UBWMFVXLRQQGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C6H14O/c1-18(2)14-19(9-13-23-18,15-7-11-21(3)12-8-15)17(22)16-6-4-5-10-20-16;1-4-5-7-6(2)3/h4-6,10,15H,7-9,11-14H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane?
[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane has a molecular weight of 418.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane is sourced from PubChem (CID 145402939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).