4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium

C20H26NO3+ — CID 7374879

IUPAC4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium
SMILESC[C@H](O)C[NH2+]CCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO3/c1-16(22)15-21-13-5-6-14-24-19-11-9-18(10-12-19)20(23)17-7-3-2-4-8-17/h2-4,7-12,16,21-22H,5-6,13-15H2,1H3/p+1/t16-/m0/s1
InChIKeyGAQBWZPFEZWNFA-INIZCTEOSA-O
MW328.43 g/mol
LogP2.02
Rot. Bonds10

About 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium

4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium (PubChem CID 7374879) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium
PubChem CID7374879
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium
SMILESC[C@H](O)C[NH2+]CCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25NO3/c1-16(22)15-21-13-5-6-14-24-19-11-9-18(10-12-19)20(23)17-7-3-2-4-8-17/h2-4,7-12,16,21-22H,5-6,13-15H2,1H3/p+1/t16-/m0/s1
InChIKeyGAQBWZPFEZWNFA-INIZCTEOSA-O
XLogP2.02
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
butane-2,3-diol;diphenylmethanone
CID 175235923
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium (CID 7374879) is 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium is C[C@H](O)C[NH2+]CCCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is GAQBWZPFEZWNFA-INIZCTEOSA-O. The full InChI is InChI=1S/C20H25NO3/c1-16(22)15-21-13-5-6-14-24-19-11-9-18(10-12-19)20(23)17-7-3-2-4-8-17/h2-4,7-12,16,21-22H,5-6,13-15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium?
4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 328.43 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylphenoxy)butyl-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 7374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).