[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate

C21H29N2O6P — CID 69268048

IUPAC[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H29N2O6P/c1-21(22,16-29-30(25,26)27)20(24)23-18-11-13-19(14-12-18)28-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15-16,22H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyWDBMBYAFMOKUJU-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.24
Rot. Bonds12

About [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate

[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate (PubChem CID 69268048) has the molecular formula C21H29N2O6P and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
PubChem CID69268048
Molecular FormulaC21H29N2O6P
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C21H29N2O6P/c1-21(22,16-29-30(25,26)27)20(24)23-18-11-13-19(14-12-18)28-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15-16,22H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyWDBMBYAFMOKUJU-UHFFFAOYSA-N
XLogP3.24
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
CID 58907532
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
(2S)-2-amino-3-hydroxy-N-[4-[4-(4-methoxyphenyl)butoxy]phenyl]-2-methylpropanamide
CID 11639348
[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
CID 69276552
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
[2-amino-3-[N-[[4-(4-cyclohexylbutoxy)phenyl]carbamoyl]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 174524269

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate (CID 69268048) is [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate is CC(N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate?
The InChIKey is WDBMBYAFMOKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O6P/c1-21(22,16-29-30(25,26)27)20(24)23-18-11-13-19(14-12-18)28-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15-16,22H2,1H3,(H,23,24)(H2,25,26,27).
What are the key properties of [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate?
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate has a molecular weight of 436.45 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 69268048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).