1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

C23H32NO6P — CID 58600610

IUPAC1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCN(CC(O)COc1ccccc1C(=O)CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C23H32NO6P/c1-4-16-24(31(27,28-2)29-3)17-20(25)18-30-23-13-9-8-12-21(23)22(26)15-14-19-10-6-5-7-11-19/h5-13,20,25H,4,14-18H2,1-3H3
InChIKeyXKBRHJTUDFHSHR-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.35
Rot. Bonds14

About 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 58600610) has the molecular formula C23H32NO6P and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID58600610
Molecular FormulaC23H32NO6P
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESCCCN(CC(O)COc1ccccc1C(=O)CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C23H32NO6P/c1-4-16-24(31(27,28-2)29-3)17-20(25)18-30-23-13-9-8-12-21(23)22(26)15-14-19-10-6-5-7-11-19/h5-13,20,25H,4,14-18H2,1-3H3
InChIKeyXKBRHJTUDFHSHR-UHFFFAOYSA-N
XLogP4.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
CID 10436866
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
CID 16638078
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
1-[2-[3-(dipropylamino)-2-hydroxypropoxy]-5-fluorophenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57401528
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
2-[3-(dipropylamino)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 53351492
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 58600610) is 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is CCCN(CC(O)COc1ccccc1C(=O)CCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is XKBRHJTUDFHSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NO6P/c1-4-16-24(31(27,28-2)29-3)17-20(25)18-30-23-13-9-8-12-21(23)22(26)15-14-19-10-6-5-7-11-19/h5-13,20,25H,4,14-18H2,1-3H3.
What are the key properties of 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 449.48 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 58600610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).