[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate

C15H25N2O5P — CID 18339910

IUPAC[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
SMILESCCCCCCNC(=O)NC(COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C15H25N2O5P/c1-2-3-4-8-11-16-15(18)17-14(12-22-23(19,20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeySYOFEARGALYPDB-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.72
Rot. Bonds10

About [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate

[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate (PubChem CID 18339910) has the molecular formula C15H25N2O5P and a molecular weight of 344.35 g/mol. Its IUPAC name is [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
PubChem CID18339910
Molecular FormulaC15H25N2O5P
Molecular Weight344.35 g/mol
Exact Mass344.15
IUPAC Name[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
SMILESCCCCCCNC(=O)NC(COP(=O)(O)O)c1ccccc1
InChIInChI=1S/C15H25N2O5P/c1-2-3-4-8-11-16-15(18)17-14(12-22-23(19,20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeySYOFEARGALYPDB-UHFFFAOYSA-N
XLogP2.72
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
1-benzhydryl-3-octadecylurea
CID 142646590
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
CID 97098548
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
[2-(3-methoxyphenyl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 10090720
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
ethane;[2-(octanoylamino)-2-pyridin-3-ylethyl] dihydrogen phosphate
CID 91028509
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826

Frequently Asked Questions

What is the IUPAC name of [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate?
The IUPAC name of [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate (CID 18339910) is [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate.
What is the SMILES notation for [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate?
The canonical SMILES for [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate is CCCCCCNC(=O)NC(COP(=O)(O)O)c1ccccc1.
What is the InChIKey of [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate?
The InChIKey is SYOFEARGALYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O5P/c1-2-3-4-8-11-16-15(18)17-14(12-22-23(19,20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate?
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate has a molecular weight of 344.35 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate is sourced from PubChem (CID 18339910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).