(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol

C23H38N2O3 — CID 148568208

IUPAC(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol
SMILESC=C(CCCCCC)N[C@H](CN(CC)CC)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H38N2O3/c1-5-8-9-10-11-18(4)24-20(17-25(6-2)7-3)23(26)19-12-13-21-22(16-19)28-15-14-27-21/h12-13,16,20,23-24,26H,4-11,14-15,17H2,1-3H3/t20-,23-/m1/s1
InChIKeyMWIWTFLDIZRPIU-NFBKMPQASA-N
MW390.57 g/mol
LogP4.28
Rot. Bonds13

About (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol

(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol (PubChem CID 148568208) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol
PubChem CID148568208
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol
SMILESC=C(CCCCCC)N[C@H](CN(CC)CC)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H38N2O3/c1-5-8-9-10-11-18(4)24-20(17-25(6-2)7-3)23(26)19-12-13-21-22(16-19)28-15-14-27-21/h12-13,16,20,23-24,26H,4-11,14-15,17H2,1-3H3/t20-,23-/m1/s1
InChIKeyMWIWTFLDIZRPIU-NFBKMPQASA-N
XLogP4.28
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.28
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-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
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
(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
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
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol?
The IUPAC name of (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol (CID 148568208) is (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol.
What is the SMILES notation for (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol?
The canonical SMILES for (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol is C=C(CCCCCC)N[C@H](CN(CC)CC)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol?
The InChIKey is MWIWTFLDIZRPIU-NFBKMPQASA-N. The full InChI is InChI=1S/C23H38N2O3/c1-5-8-9-10-11-18(4)24-20(17-25(6-2)7-3)23(26)19-12-13-21-22(16-19)28-15-14-27-21/h12-13,16,20,23-24,26H,4-11,14-15,17H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol?
(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol has a molecular weight of 390.57 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol is sourced from PubChem (CID 148568208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).