2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate

C16H20NO4P — CID 174547396

IUPAC2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate
SMILES[H]/N=C(\CCC)c1ccc(CCOP(=O)(O)O)c2ccccc12
InChIInChI=1S/C16H20NO4P/c1-2-5-16(17)15-9-8-12(10-11-21-22(18,19)20)13-6-3-4-7-14(13)15/h3-4,6-9,17H,2,5,10-11H2,1H3,(H2,18,19,20)/b17-16+
InChIKeyYQUJTSRNAPGIOI-WUKNDPDISA-N
MW321.31 g/mol
LogP3.66
Rot. Bonds7

About 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate

2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate (PubChem CID 174547396) has the molecular formula C16H20NO4P and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate
PubChem CID174547396
Molecular FormulaC16H20NO4P
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate
SMILES[H]/N=C(\CCC)c1ccc(CCOP(=O)(O)O)c2ccccc12
InChIInChI=1S/C16H20NO4P/c1-2-5-16(17)15-9-8-12(10-11-21-22(18,19)20)13-6-3-4-7-14(13)15/h3-4,6-9,17H,2,5,10-11H2,1H3,(H2,18,19,20)/b17-16+
InChIKeyYQUJTSRNAPGIOI-WUKNDPDISA-N
XLogP3.66
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate?
The IUPAC name of 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate (CID 174547396) is 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate is [H]/N=C(\CCC)c1ccc(CCOP(=O)(O)O)c2ccccc12.
What is the InChIKey of 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate?
The InChIKey is YQUJTSRNAPGIOI-WUKNDPDISA-N. The full InChI is InChI=1S/C16H20NO4P/c1-2-5-16(17)15-9-8-12(10-11-21-22(18,19)20)13-6-3-4-7-14(13)15/h3-4,6-9,17H,2,5,10-11H2,1H3,(H2,18,19,20)/b17-16+.
What are the key properties of 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate?
2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate has a molecular weight of 321.31 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanimidoylnaphthalen-1-yl)ethyl dihydrogen phosphate is sourced from PubChem (CID 174547396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).