N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide

C19H30N2O4 — CID 70280539

IUPACN-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-18(22)21-15(13-20)19(23)14-8-9-16-17(12-14)25-11-10-24-16/h8-9,12,15,19,23H,2-7,10-11,13,20H2,1H3,(H,21,22)/t15-,19-/m1/s1
InChIKeySMEFVJZPEWWSFA-DNVCBOLYSA-N
MW350.46 g/mol
LogP2.30
Rot. Bonds10

About N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide

N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide (PubChem CID 70280539) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
PubChem CID70280539
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC NameN-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CN)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-18(22)21-15(13-20)19(23)14-8-9-16-17(12-14)25-11-10-24-16/h8-9,12,15,19,23H,2-7,10-11,13,20H2,1H3,(H,21,22)/t15-,19-/m1/s1
InChIKeySMEFVJZPEWWSFA-DNVCBOLYSA-N
XLogP2.30
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
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,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane
CID 159673739
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-[(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
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534
(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
(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol
CID 148568208
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide?
The IUPAC name of N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide (CID 70280539) is N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide.
What is the SMILES notation for N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide?
The canonical SMILES for N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CN)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide?
The InChIKey is SMEFVJZPEWWSFA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-18(22)21-15(13-20)19(23)14-8-9-16-17(12-14)25-11-10-24-16/h8-9,12,15,19,23H,2-7,10-11,13,20H2,1H3,(H,21,22)/t15-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide?
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide has a molecular weight of 350.46 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide is sourced from PubChem (CID 70280539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).