(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol

C23H34NO6P — CID 67741844

IUPAC(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol
SMILESCCOP(=O)(Cc1ccccc1)C[C@H](O)CN[C@@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H34NO6P/c1-6-30-31(26,15-18-10-8-7-9-11-18)16-20(25)14-24-17(2)19-12-21(27-3)23(29-5)22(13-19)28-4/h7-13,17,20,24-25H,6,14-16H2,1-5H3/t17-,20+,31?/m0/s1
InChIKeyFUGZIJOFMQVCBT-CPJVQDNCSA-N
MW451.50 g/mol
LogP4.24
Rot. Bonds13

About (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol

(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol (PubChem CID 67741844) has the molecular formula C23H34NO6P and a molecular weight of 451.50 g/mol. Its IUPAC name is (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol
PubChem CID67741844
Molecular FormulaC23H34NO6P
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Name(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol
SMILESCCOP(=O)(Cc1ccccc1)C[C@H](O)CN[C@@H](C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H34NO6P/c1-6-30-31(26,15-18-10-8-7-9-11-18)16-20(25)14-24-17(2)19-12-21(27-3)23(29-5)22(13-19)28-4/h7-13,17,20,24-25H,6,14-16H2,1-5H3/t17-,20+,31?/m0/s1
InChIKeyFUGZIJOFMQVCBT-CPJVQDNCSA-N
XLogP4.24
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl(ethoxy)phosphoryl]-3-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 67741843
benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18981790
4-[1-[[(2S)-3-[benzyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid
CID 18653949
2,3-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 64568461
1-cyclopropyl-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
CID 63295210
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
CID 61172770
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 119126875
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
CID 123599375

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol (CID 67741844) is (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol is CCOP(=O)(Cc1ccccc1)C[C@H](O)CN[C@@H](C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol?
The InChIKey is FUGZIJOFMQVCBT-CPJVQDNCSA-N. The full InChI is InChI=1S/C23H34NO6P/c1-6-30-31(26,15-18-10-8-7-9-11-18)16-20(25)14-24-17(2)19-12-21(27-3)23(29-5)22(13-19)28-4/h7-13,17,20,24-25H,6,14-16H2,1-5H3/t17-,20+,31?/m0/s1.
What are the key properties of (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol?
(2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol has a molecular weight of 451.50 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl(ethoxy)phosphoryl]-3-[[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 67741844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).