aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate

C19H25N2O4+ — CID 143520637

IUPACaminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCCO)c1cccc(C(=O)c2ccccc2)c1.N[NH3+]
InChIInChI=1S/C19H20O4.H4N2/c1-14(19(22)23-12-6-11-20)16-9-5-10-17(13-16)18(21)15-7-3-2-4-8-15;1-2/h2-5,7-10,13-14,20H,6,11-12H2,1H3;1-2H2/p+1
InChIKeyQXNFCFXREMRNGP-UHFFFAOYSA-O
MW345.42 g/mol
LogP1.05
Rot. Bonds7

About aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate

aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate (PubChem CID 143520637) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Nameaminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
PubChem CID143520637
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Nameaminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCCCO)c1cccc(C(=O)c2ccccc2)c1.N[NH3+]
InChIInChI=1S/C19H20O4.H4N2/c1-14(19(22)23-12-6-11-20)16-9-5-10-17(13-16)18(21)15-7-3-2-4-8-15;1-2/h2-5,7-10,13-14,20H,6,11-12H2,1H3;1-2H2/p+1
InChIKeyQXNFCFXREMRNGP-UHFFFAOYSA-O
XLogP1.05
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176

Frequently Asked Questions

What is the IUPAC name of aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate (CID 143520637) is aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate is CC(C(=O)OCCCO)c1cccc(C(=O)c2ccccc2)c1.N[NH3+].
What is the InChIKey of aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is QXNFCFXREMRNGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20O4.H4N2/c1-14(19(22)23-12-6-11-20)16-9-5-10-17(13-16)18(21)15-7-3-2-4-8-15;1-2/h2-5,7-10,13-14,20H,6,11-12H2,1H3;1-2H2/p+1.
What are the key properties of aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate?
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 345.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 143520637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).