(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile

C22H27N2O3P — CID 53349146

IUPAC(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
SMILESCCOP(=O)(OCC)[C@@H](CC(C)C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N2O3P/c1-4-26-28(25,27-5-2)21(16-18(3)17-23)24-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21H,4-5,16H2,1-3H3/t18?,21-/m0/s1
InChIKeyIXKOHPLBFYBQBU-ZYZRXSCRSA-N
MW398.44 g/mol
LogP5.67
Rot. Bonds10

About (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile

(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile (PubChem CID 53349146) has the molecular formula C22H27N2O3P and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile.

Molecular Properties

Compound Name(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
PubChem CID53349146
Molecular FormulaC22H27N2O3P
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
SMILESCCOP(=O)(OCC)[C@@H](CC(C)C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27N2O3P/c1-4-26-28(25,27-5-2)21(16-18(3)17-23)24-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21H,4-5,16H2,1-3H3/t18?,21-/m0/s1
InChIKeyIXKOHPLBFYBQBU-ZYZRXSCRSA-N
XLogP5.67
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-1-diethoxyphosphorylpropyl)-1,1-diphenylmethanimine
CID 101160182
ethyl 4-(benzhydrylideneamino)-4-diethoxyphosphorylbutanoate
CID 11102075
N-[cyclohexyl(diethoxyphosphoryl)methyl]-1,1-diphenylmethanimine
CID 11058740
2-(benzhydrylideneamino)butanenitrile
CID 24977176
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
CID 5324043
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
methyl (2S,3R)-2-(benzhydrylideneamino)-4,4-bis(diethoxyphosphoryl)-3-(4-methylphenyl)butanoate
CID 122216670
N'-[1,3-bis(diethoxyphosphoryl)butyl]benzohydrazide
CID 135009826
3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile?
The IUPAC name of (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile (CID 53349146) is (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile.
What is the SMILES notation for (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile?
The canonical SMILES for (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile is CCOP(=O)(OCC)[C@@H](CC(C)C#N)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile?
The InChIKey is IXKOHPLBFYBQBU-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H27N2O3P/c1-4-26-28(25,27-5-2)21(16-18(3)17-23)24-22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21H,4-5,16H2,1-3H3/t18?,21-/m0/s1.
What are the key properties of (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile?
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile has a molecular weight of 398.44 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile is sourced from PubChem (CID 53349146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).