[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate

C24H32N3O6P — CID 152670131

IUPAC[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
SMILESCC(=NOCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(COP(=O)(O)O)CC2)cc1
InChIInChI=1S/C24H32N3O6P/c1-19(26-32-17-5-8-20-6-3-2-4-7-20)21-9-11-22(12-10-21)23(28)27-15-13-24(25,14-16-27)18-33-34(29,30)31/h2-4,6-7,9-12H,5,8,13-18,25H2,1H3,(H2,29,30,31)
InChIKeyZLIWSHGREAAXEQ-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.10
Rot. Bonds10

About [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate

[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate (PubChem CID 152670131) has the molecular formula C24H32N3O6P and a molecular weight of 489.51 g/mol. Its IUPAC name is [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
PubChem CID152670131
Molecular FormulaC24H32N3O6P
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC Name[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
SMILESCC(=NOCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(COP(=O)(O)O)CC2)cc1
InChIInChI=1S/C24H32N3O6P/c1-19(26-32-17-5-8-20-6-3-2-4-7-20)21-9-11-22(12-10-21)23(28)27-15-13-24(25,14-16-27)18-33-34(29,30)31/h2-4,6-7,9-12H,5,8,13-18,25H2,1H3,(H2,29,30,31)
InChIKeyZLIWSHGREAAXEQ-UHFFFAOYSA-N
XLogP3.10
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate (CID 152670131) is [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate is CC(=NOCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(COP(=O)(O)O)CC2)cc1.
What is the InChIKey of [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate?
The InChIKey is ZLIWSHGREAAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N3O6P/c1-19(26-32-17-5-8-20-6-3-2-4-7-20)21-9-11-22(12-10-21)23(28)27-15-13-24(25,14-16-27)18-33-34(29,30)31/h2-4,6-7,9-12H,5,8,13-18,25H2,1H3,(H2,29,30,31).
What are the key properties of [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate?
[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate has a molecular weight of 489.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 152670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).