[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium

C25H36NO3+ — CID 10436866

IUPAC[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1
InChIKeyCIFTXCZRWDDNPN-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.51
Rot. Bonds11

About [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium

[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium (PubChem CID 10436866) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
PubChem CID10436866
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1
InChIKeyCIFTXCZRWDDNPN-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 58600610
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
1-[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-phenylpropan-1-one
CID 40582746

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The IUPAC name of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium (CID 10436866) is [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium is CC(C)[N+](C)(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C.
What is the InChIKey of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
The InChIKey is CIFTXCZRWDDNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO3/c1-19(2)26(5,20(3)4)17-22(27)18-29-25-14-10-9-13-23(25)24(28)16-15-21-11-7-6-8-12-21/h6-14,19-20,22,27H,15-18H2,1-5H3/q+1.
What are the key properties of [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium?
[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium has a molecular weight of 398.57 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 10436866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).