3-(benzylcarbamoylamino)propyl dihydrogen phosphate

C11H17N2O5P — CID 153200062

IUPAC3-(benzylcarbamoylamino)propyl dihydrogen phosphate
SMILESO=C(NCCCOP(=O)(O)O)NCc1ccccc1
InChIInChI=1S/C11H17N2O5P/c14-11(12-7-4-8-18-19(15,16)17)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyWJSUMGHUFYYSJL-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.99
Rot. Bonds7

About 3-(benzylcarbamoylamino)propyl dihydrogen phosphate

3-(benzylcarbamoylamino)propyl dihydrogen phosphate (PubChem CID 153200062) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)propyl dihydrogen phosphate
PubChem CID153200062
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name3-(benzylcarbamoylamino)propyl dihydrogen phosphate
SMILESO=C(NCCCOP(=O)(O)O)NCc1ccccc1
InChIInChI=1S/C11H17N2O5P/c14-11(12-7-4-8-18-19(15,16)17)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyWJSUMGHUFYYSJL-UHFFFAOYSA-N
XLogP0.99
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.99
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

4-(benzylcarbamoylamino)butylphosphonic acid
CID 167094446
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-[(4-fluorophenyl)methyl]-3-(3-phenylmethoxypropyl)urea
CID 38212673
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971392
12-phenyldodecyl dihydrogen phosphate
CID 70388670
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)propyl dihydrogen phosphate?
The IUPAC name of 3-(benzylcarbamoylamino)propyl dihydrogen phosphate (CID 153200062) is 3-(benzylcarbamoylamino)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(benzylcarbamoylamino)propyl dihydrogen phosphate?
The canonical SMILES for 3-(benzylcarbamoylamino)propyl dihydrogen phosphate is O=C(NCCCOP(=O)(O)O)NCc1ccccc1.
What is the InChIKey of 3-(benzylcarbamoylamino)propyl dihydrogen phosphate?
The InChIKey is WJSUMGHUFYYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O5P/c14-11(12-7-4-8-18-19(15,16)17)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of 3-(benzylcarbamoylamino)propyl dihydrogen phosphate?
3-(benzylcarbamoylamino)propyl dihydrogen phosphate has a molecular weight of 288.24 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)propyl dihydrogen phosphate is sourced from PubChem (CID 153200062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).