N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide

C24H38N2O4 — CID 89296331

IUPACN-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](NC1CCCC1)[C@H](OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H38N2O4/c1-3-4-5-6-7-12-22(27)26-24(25-19-10-8-9-11-19)23(28-2)18-13-14-20-21(17-18)30-16-15-29-20/h13-14,17,19,23-25H,3-12,15-16H2,1-2H3,(H,26,27)/t23-,24+/m1/s1
InChIKeyVKYOIGOVYQNRFV-RPWUZVMVSA-N
MW418.58 g/mol
LogP4.48
Rot. Bonds12

About N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide

N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide (PubChem CID 89296331) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide
PubChem CID89296331
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC NameN-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide
SMILESCCCCCCCC(=O)N[C@H](NC1CCCC1)[C@H](OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H38N2O4/c1-3-4-5-6-7-12-22(27)26-24(25-19-10-8-9-11-19)23(28-2)18-13-14-20-21(17-18)30-16-15-29-20/h13-14,17,19,23-25H,3-12,15-16H2,1-2H3,(H,26,27)/t23-,24+/m1/s1
InChIKeyVKYOIGOVYQNRFV-RPWUZVMVSA-N
XLogP4.48
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate
CID 170203904
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158335696
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
CID 153357423
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308
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)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
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-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 166768187
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)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide?
The IUPAC name of N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide (CID 89296331) is N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide.
What is the SMILES notation for N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide?
The canonical SMILES for N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide is CCCCCCCC(=O)N[C@H](NC1CCCC1)[C@H](OC)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide?
The InChIKey is VKYOIGOVYQNRFV-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-3-4-5-6-7-12-22(27)26-24(25-19-10-8-9-11-19)23(28-2)18-13-14-20-21(17-18)30-16-15-29-20/h13-14,17,19,23-25H,3-12,15-16H2,1-2H3,(H,26,27)/t23-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide?
N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide has a molecular weight of 418.58 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide is sourced from PubChem (CID 89296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).