N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide

C24H40N2O4 — CID 134398314

IUPACN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CNCCCCC)[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H40N2O4/c1-3-5-7-8-9-11-23(27)26-20(18-25-14-10-6-4-2)24(28)19-12-13-21-22(17-19)30-16-15-29-21/h12-13,17,20,24-25,28H,3-11,14-16,18H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
InChIKeyLJCLJTLUMLRBKU-YKSBVNFPSA-N
MW420.59 g/mol
LogP4.12
Rot. Bonds15

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

N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide (PubChem CID 134398314) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
PubChem CID134398314
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC NameN-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@H](CNCCCCC)[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H40N2O4/c1-3-5-7-8-9-11-23(27)26-20(18-25-14-10-6-4-2)24(28)19-12-13-21-22(17-19)30-16-15-29-21/h12-13,17,20,24-25,28H,3-11,14-16,18H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
InChIKeyLJCLJTLUMLRBKU-YKSBVNFPSA-N
XLogP4.12
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.12
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-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
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)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane
CID 159673739
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
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
(1R,2R)-3-(diethylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oct-1-en-2-ylamino)propan-1-ol
CID 148568208
(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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide?
The IUPAC name of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide (CID 134398314) is N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide.
What is the SMILES notation for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide?
The canonical SMILES for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CNCCCCC)[C@@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide?
The InChIKey is LJCLJTLUMLRBKU-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-3-5-7-8-9-11-23(27)26-20(18-25-14-10-6-4-2)24(28)19-12-13-21-22(17-19)30-16-15-29-21/h12-13,17,20,24-25,28H,3-11,14-16,18H2,1-2H3,(H,26,27)/t20-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide?
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide has a molecular weight of 420.59 g/mol, XLogP of 4.12, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide is sourced from PubChem (CID 134398314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).