3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

C24H26NO3P — CID 102080165

IUPAC3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESC/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO3P/c1-19(25-20(2)22-13-7-4-8-14-22)21(3)29(26,27-23-15-9-5-10-16-23)28-24-17-11-6-12-18-24/h4-18,20-21H,1-3H3/b25-19+/t20-,21?/m0/s1
InChIKeyMVIHWMRIBHPPPX-NBCLPKHYSA-N
MW407.45 g/mol
LogP6.95
Rot. Bonds8

About 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (PubChem CID 102080165) has the molecular formula C24H26NO3P and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.

Molecular Properties

Compound Name3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
PubChem CID102080165
Molecular FormulaC24H26NO3P
Molecular Weight407.45 g/mol
Exact Mass407.17
IUPAC Name3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESC/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H26NO3P/c1-19(25-20(2)22-13-7-4-8-14-22)21(3)29(26,27-23-15-9-5-10-16-23)28-24-17-11-6-12-18-24/h4-18,20-21H,1-3H3/b25-19+/t20-,21?/m0/s1
InChIKeyMVIHWMRIBHPPPX-NBCLPKHYSA-N
XLogP6.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
3-hydroxyiminobutan-2-yl(phenoxy)phosphinic acid
CID 169084705
3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine
CID 10862254
2-methylpropane;triphenyl phosphate
CID 91193965
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
N-diphenoxyphosphoryl-1-phenylethanamine
CID 4689320
2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 87160463
4-(1-phenylethylimino)pentan-2-one
CID 56976163
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543

Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The IUPAC name of 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (CID 102080165) is 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.
What is the SMILES notation for 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The canonical SMILES for 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is C/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The InChIKey is MVIHWMRIBHPPPX-NBCLPKHYSA-N. The full InChI is InChI=1S/C24H26NO3P/c1-19(25-20(2)22-13-7-4-8-14-22)21(3)29(26,27-23-15-9-5-10-16-23)28-24-17-11-6-12-18-24/h4-18,20-21H,1-3H3/b25-19+/t20-,21?/m0/s1.
What are the key properties of 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine has a molecular weight of 407.45 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is sourced from PubChem (CID 102080165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).