1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate

C15H27N2O6P — CID 23132169

IUPAC1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate
SMILESC=CC(=O)N(CCC)CC(CN(CCC)C(=O)C=C)OP(=O)(O)O
InChIInChI=1S/C15H27N2O6P/c1-5-9-16(14(18)7-3)11-13(23-24(20,21)22)12-17(10-6-2)15(19)8-4/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyHGFPNCCIFWOGHW-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.31
Rot. Bonds12

About 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate

1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate (PubChem CID 23132169) has the molecular formula C15H27N2O6P and a molecular weight of 362.36 g/mol. Its IUPAC name is 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate
PubChem CID23132169
Molecular FormulaC15H27N2O6P
Molecular Weight362.36 g/mol
Exact Mass362.16
IUPAC Name1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate
SMILESC=CC(=O)N(CCC)CC(CN(CCC)C(=O)C=C)OP(=O)(O)O
InChIInChI=1S/C15H27N2O6P/c1-5-9-16(14(18)7-3)11-13(23-24(20,21)22)12-17(10-6-2)15(19)8-4/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyHGFPNCCIFWOGHW-UHFFFAOYSA-N
XLogP1.31
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-phosphono-7-[prop-2-enoyl-[2-[prop-2-enoyl(propyl)amino]ethyl]amino]heptyl]phosphonic acid
CID 134429982
ethane;N-prop-2-enyl-N-propylprop-2-enamide
CID 143794226
N-(3-aminopropyl)-N-propylprop-2-enamide
CID 150203035
N-(5,5-difluoropentyl)-N-propylprop-2-enamide
CID 89357676
2-methylpropyl 3-[prop-2-enoyl(propyl)amino]propanoate
CID 134486343
9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192
heptan-4-yl dihydrogen phosphate
CID 18763997
CID 140502794
CID 140502794
N-(6-phosphoroso-6-phosphorosooxyhexyl)-N-propylprop-2-enamide
CID 131970660
butyl 3-[prop-2-enoyl(propyl)amino]propanoate
CID 134486342
N-propan-2-yl-N-propylprop-2-enamide
CID 43616586
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate?
The IUPAC name of 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate (CID 23132169) is 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate?
The canonical SMILES for 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate is C=CC(=O)N(CCC)CC(CN(CCC)C(=O)C=C)OP(=O)(O)O.
What is the InChIKey of 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate?
The InChIKey is HGFPNCCIFWOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O6P/c1-5-9-16(14(18)7-3)11-13(23-24(20,21)22)12-17(10-6-2)15(19)8-4/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate?
1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate has a molecular weight of 362.36 g/mol, XLogP of 1.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[prop-2-enoyl(propyl)amino]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 23132169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).