N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H25N2O6P — CID 3868557

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)OCC
InChIInChI=1S/C21H25N2O6P/c1-3-27-30(26,28-4-2)15-16-9-11-17(12-10-16)22-20(24)13-14-23-18-7-5-6-8-19(18)29-21(23)25/h5-12H,3-4,13-15H2,1-2H3,(H,22,24)
InChIKeyNRONFYGCPZURJJ-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.39
Rot. Bonds10

About N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3868557) has the molecular formula C21H25N2O6P and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID3868557
Molecular FormulaC21H25N2O6P
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)OCC
InChIInChI=1S/C21H25N2O6P/c1-3-27-30(26,28-4-2)15-16-9-11-17(12-10-16)22-20(24)13-14-23-18-7-5-6-8-19(18)29-21(23)25/h5-12H,3-4,13-15H2,1-2H3,(H,22,24)
InChIKeyNRONFYGCPZURJJ-UHFFFAOYSA-N
XLogP4.39
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
ethyl 4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzoate
CID 4805932
N-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7992559
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55504169
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
CID 5299506
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenoxyphenyl)butanamide
CID 7741918
4-ethyl-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]benzohydrazide
CID 134049177
[4-(phenylcarbamoyl)phenyl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728157
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 55947553

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 3868557) is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is NRONFYGCPZURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O6P/c1-3-27-30(26,28-4-2)15-16-9-11-17(12-10-16)22-20(24)13-14-23-18-7-5-6-8-19(18)29-21(23)25/h5-12H,3-4,13-15H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 432.41 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3868557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).