[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

C22H28N3O5P — CID 44565738

IUPAC[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCc3ccccc3)cc2)[nH]1
InChIInChI=1S/C22H28N3O5P/c1-22(23,16-30-31(26,27)28)21-24-15-20(25-21)18-10-12-19(13-11-18)29-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14,16,23H2,1H3,(H,24,25)(H2,26,27,28)/t22-/m0/s1
InChIKeyGTROXDSLWCVOIS-QFIPXVFZSA-N
MW445.46 g/mol
LogP3.76
Rot. Bonds11

About [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 44565738) has the molecular formula C22H28N3O5P and a molecular weight of 445.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID44565738
Molecular FormulaC22H28N3O5P
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCc3ccccc3)cc2)[nH]1
InChIInChI=1S/C22H28N3O5P/c1-22(23,16-30-31(26,27)28)21-24-15-20(25-21)18-10-12-19(13-11-18)29-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14,16,23H2,1H3,(H,24,25)(H2,26,27,28)/t22-/m0/s1
InChIKeyGTROXDSLWCVOIS-QFIPXVFZSA-N
XLogP3.76
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.76
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

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
4-[3-(4-Butyl-phenoxy)-propyl]-1H-imidazole
CID 21193574
2-(4-(4-(Trifluoromethoxy)phenyl)-1H-imidazol-2-yl)propan-2-amine
CID 65459349
(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878477
(R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 25008420
(R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565739
(R)-2-amino-2-(4-(4-(octyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44591265
[(2R)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
CID 58724972
[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate
CID 58724992
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(ethoxymethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 13621656

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 44565738) is [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCCCc3ccccc3)cc2)[nH]1.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is GTROXDSLWCVOIS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N3O5P/c1-22(23,16-30-31(26,27)28)21-24-15-20(25-21)18-10-12-19(13-11-18)29-14-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14,16,23H2,1H3,(H,24,25)(H2,26,27,28)/t22-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 445.46 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-[4-(4-phenylbutoxy)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 44565738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).