[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate

C17H28NO6P — CID 10090720

IUPAC[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)(O)O)c1cccc(OC)c1
InChIInChI=1S/C17H28NO6P/c1-3-4-5-6-7-11-17(19)18-16(13-24-25(20,21)22)14-9-8-10-15(12-14)23-2/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,18,19)(H2,20,21,22)
InChIKeyIEDFAVBCRSCMKM-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.32
Rot. Bonds12

About [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate

[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate (PubChem CID 10090720) has the molecular formula C17H28NO6P and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
PubChem CID10090720
Molecular FormulaC17H28NO6P
Molecular Weight373.39 g/mol
Exact Mass373.17
IUPAC Name[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)(O)O)c1cccc(OC)c1
InChIInChI=1S/C17H28NO6P/c1-3-4-5-6-7-11-17(19)18-16(13-24-25(20,21)22)14-9-8-10-15(12-14)23-2/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,18,19)(H2,20,21,22)
InChIKeyIEDFAVBCRSCMKM-UHFFFAOYSA-N
XLogP3.32
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.32
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

ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
[(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
disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
CID 18378198
disodium;[(1S,2R)-1-(3-methoxyphenyl)-1-(octanoylamino)propan-2-yl] phosphate
CID 18339738
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
[2-(dodecanoylamino)-3-oxohexyl] dihydrogen phosphate
CID 157485979
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910
3-methoxy-N-octadecanoylbenzamide
CID 142668969
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The IUPAC name of [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate (CID 10090720) is [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate is CCCCCCCC(=O)NC(COP(=O)(O)O)c1cccc(OC)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
The InChIKey is IEDFAVBCRSCMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28NO6P/c1-3-4-5-6-7-11-17(19)18-16(13-24-25(20,21)22)14-9-8-10-15(12-14)23-2/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,18,19)(H2,20,21,22).
What are the key properties of [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate?
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate has a molecular weight of 373.39 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate is sourced from PubChem (CID 10090720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).