N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide

C29H28NO2P — CID 98528381

IUPACN-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide
SMILESCCN(C(=O)c1ccccc1C)[C@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NO2P/c1-3-30(28(31)27-22-14-13-15-23(27)2)29(24-16-7-4-8-17-24)33(32,25-18-9-5-10-19-25)26-20-11-6-12-21-26/h4-22,29H,3H2,1-2H3/t29-/m0/s1
InChIKeyZAWONOMPQVDMJT-LJAQVGFWSA-N
MW453.52 g/mol
LogP6.17
Rot. Bonds7

About N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide

N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide (PubChem CID 98528381) has the molecular formula C29H28NO2P and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound NameN-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide
PubChem CID98528381
Molecular FormulaC29H28NO2P
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC NameN-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide
SMILESCCN(C(=O)c1ccccc1C)[C@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NO2P/c1-3-30(28(31)27-22-14-13-15-23(27)2)29(24-16-7-4-8-17-24)33(32,25-18-9-5-10-19-25)26-20-11-6-12-21-26/h4-22,29H,3H2,1-2H3/t29-/m0/s1
InChIKeyZAWONOMPQVDMJT-LJAQVGFWSA-N
XLogP6.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
2-diphenylphosphoryl-N,N-diethyl-2-phenylacetamide
CID 14897370
N,2-dimethyl-N-(1-phenylethyl)benzamide
CID 78799210
N-butan-2-yl-2-methyl-N-[3-oxo-3-(1-phenylethylamino)propyl]benzamide
CID 42699069
N-(3-aminopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 43136684
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
N-ethyl-2-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 43266066
N,N'-diethyl-N,N'-bis(2-methylphenyl)-2-phenylpropanediamide
CID 3396233
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337
3-[ethyl-(2-hydroxy-3-methylbenzoyl)amino]butanoic acid
CID 62821574
N-(2-bromo-2-phenylethyl)-2-methylbenzamide
CID 114308218
bis(2-methylbenzoic acid);hydrate
CID 69398343

Frequently Asked Questions

What is the IUPAC name of N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide?
The IUPAC name of N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide (CID 98528381) is N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide.
What is the SMILES notation for N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide?
The canonical SMILES for N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide is CCN(C(=O)c1ccccc1C)[C@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide?
The InChIKey is ZAWONOMPQVDMJT-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28NO2P/c1-3-30(28(31)27-22-14-13-15-23(27)2)29(24-16-7-4-8-17-24)33(32,25-18-9-5-10-19-25)26-20-11-6-12-21-26/h4-22,29H,3H2,1-2H3/t29-/m0/s1.
What are the key properties of N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide?
N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide has a molecular weight of 453.52 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-diphenylphosphoryl(phenyl)methyl]-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 98528381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).