N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane

C26H44N2O4 — CID 160876925

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
SMILESC.CCCCCCCC(=O)N[C@H](CN1CCC(C)CC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H40N2O4.CH4/c1-3-4-5-6-7-8-24(28)26-21(18-27-13-11-19(2)12-14-27)25(29)20-9-10-22-23(17-20)31-16-15-30-22;/h9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,26,28);1H4/t21-,25-;/m1./s1
InChIKeySMNAXYRLORUNNI-UPWLLONGSA-N
MW448.65 g/mol
LogP4.70
Rot. Bonds11

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane (PubChem CID 160876925) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
PubChem CID160876925
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
SMILESC.CCCCCCCC(=O)N[C@H](CN1CCC(C)CC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H40N2O4.CH4/c1-3-4-5-6-7-8-24(28)26-21(18-27-13-11-19(2)12-14-27)25(29)20-9-10-22-23(17-20)31-16-15-30-22;/h9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,26,28);1H4/t21-,25-;/m1./s1
InChIKeySMNAXYRLORUNNI-UPWLLONGSA-N
XLogP4.70
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534
N-[(1S,2R)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 148936737
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091
7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide
CID 58335964
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-fluorophenyl)-7-oxoheptanamide
CID 58336072

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane (CID 160876925) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane is C.CCCCCCCC(=O)N[C@H](CN1CCC(C)CC1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane?
The InChIKey is SMNAXYRLORUNNI-UPWLLONGSA-N. The full InChI is InChI=1S/C25H40N2O4.CH4/c1-3-4-5-6-7-8-24(28)26-21(18-27-13-11-19(2)12-14-27)25(29)20-9-10-22-23(17-20)31-16-15-30-22;/h9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,26,28);1H4/t21-,25-;/m1./s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane has a molecular weight of 448.65 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane is sourced from PubChem (CID 160876925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).