3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

C26H30NO3P — CID 102080163

IUPAC3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESC/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H30NO3P/c1-21(27-22(2)26-17-11-6-12-18-26)23(3)31(28,29-19-24-13-7-4-8-14-24)30-20-25-15-9-5-10-16-25/h4-18,22-23H,19-20H2,1-3H3/b27-21+/t22-,23?/m0/s1
InChIKeyGBJDRTNLEFEUHK-NROBZEFXSA-N
MW435.50 g/mol
LogP7.22
Rot. Bonds10

About 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine

3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (PubChem CID 102080163) has the molecular formula C26H30NO3P and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.

Molecular Properties

Compound Name3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
PubChem CID102080163
Molecular FormulaC26H30NO3P
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
SMILESC/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H30NO3P/c1-21(27-22(2)26-17-11-6-12-18-26)23(3)31(28,29-19-24-13-7-4-8-14-24)30-20-25-15-9-5-10-16-25/h4-18,22-23H,19-20H2,1-3H3/b27-21+/t22-,23?/m0/s1
InChIKeyGBJDRTNLEFEUHK-NROBZEFXSA-N
XLogP7.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 57.22
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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Frequently Asked Questions

What is the IUPAC name of 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The IUPAC name of 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine (CID 102080163) is 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine.
What is the SMILES notation for 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The canonical SMILES for 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is C/C(=N\[C@@H](C)c1ccccc1)C(C)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
The InChIKey is GBJDRTNLEFEUHK-NROBZEFXSA-N. The full InChI is InChI=1S/C26H30NO3P/c1-21(27-22(2)26-17-11-6-12-18-26)23(3)31(28,29-19-24-13-7-4-8-14-24)30-20-25-15-9-5-10-16-25/h4-18,22-23H,19-20H2,1-3H3/b27-21+/t22-,23?/m0/s1.
What are the key properties of 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine?
3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine has a molecular weight of 435.50 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(phenylmethoxy)phosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine is sourced from PubChem (CID 102080163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).