ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate

C17H31N2O5P — CID 91028509

IUPACethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
SMILESCC.CCCCCCCC(=O)NC(COP(=O)(O)O)c1cccnc1
InChIInChI=1S/C15H25N2O5P.C2H6/c1-2-3-4-5-6-9-15(18)17-14(12-22-23(19,20)21)13-8-7-10-16-11-13;1-2/h7-8,10-11,14H,2-6,9,12H2,1H3,(H,17,18)(H2,19,20,21);1-2H3
InChIKeyOEJVMEJKIKDWMT-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.73
Rot. Bonds11

About ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate

ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate (PubChem CID 91028509) has the molecular formula C17H31N2O5P and a molecular weight of 374.42 g/mol. Its IUPAC name is ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate.

Molecular Properties

Compound Nameethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
PubChem CID91028509
Molecular FormulaC17H31N2O5P
Molecular Weight374.42 g/mol
Exact Mass374.20
IUPAC Nameethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
SMILESCC.CCCCCCCC(=O)NC(COP(=O)(O)O)c1cccnc1
InChIInChI=1S/C15H25N2O5P.C2H6/c1-2-3-4-5-6-9-15(18)17-14(12-22-23(19,20)21)13-8-7-10-16-11-13;1-2/h7-8,10-11,14H,2-6,9,12H2,1H3,(H,17,18)(H2,19,20,21);1-2H3
InChIKeyOEJVMEJKIKDWMT-UHFFFAOYSA-N
XLogP3.73
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 18378415
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910
[2-methyl-1-(octanethioylamino)-1-pyridin-3-ylpropan-2-yl] dihydrogen phosphate
CID 18339844
disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
CID 18378198
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
6-amino-N-(1-pyridin-3-ylethyl)hexanamide
CID 43523747

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate?
The IUPAC name of ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate (CID 91028509) is ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate.
What is the SMILES notation for ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate?
The canonical SMILES for ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate is CC.CCCCCCCC(=O)NC(COP(=O)(O)O)c1cccnc1.
What is the InChIKey of ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate?
The InChIKey is OEJVMEJKIKDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O5P.C2H6/c1-2-3-4-5-6-9-15(18)17-14(12-22-23(19,20)21)13-8-7-10-16-11-13;1-2/h7-8,10-11,14H,2-6,9,12H2,1H3,(H,17,18)(H2,19,20,21);1-2H3.
What are the key properties of ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate?
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate has a molecular weight of 374.42 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate is sourced from PubChem (CID 91028509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).