[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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Related Compounds

[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
CID 162533533
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496637
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
CID 137480207
4-phenyl-1-(3-phenylpropanoyl)-N'-(3-phenylpropoxy)piperidine-4-carboximidamide
CID 142821488
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate
CID 160608514
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
12-phenyldodecyl dihydrogen phosphate
CID 70388670

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).