N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine

C20H22ClN2O4P — CID 5085516

IUPACN-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine
SMILESCCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1
InChIInChI=1S/C20H22ClN2O4P/c1-3-25-28(24,26-4-2)20-19(22-14-15-8-6-5-7-9-15)27-18(23-20)16-10-12-17(21)13-11-16/h5-13,22H,3-4,14H2,1-2H3
InChIKeyRLHOEHMFZXSKEG-UHFFFAOYSA-N
MW420.83 g/mol
LogP5.50
Rot. Bonds9

About N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine

N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine (PubChem CID 5085516) has the molecular formula C20H22ClN2O4P and a molecular weight of 420.83 g/mol. Its IUPAC name is N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine
PubChem CID5085516
Molecular FormulaC20H22ClN2O4P
Molecular Weight420.83 g/mol
Exact Mass420.10
IUPAC NameN-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine
SMILESCCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1
InChIInChI=1S/C20H22ClN2O4P/c1-3-25-28(24,26-4-2)20-19(22-14-15-8-6-5-7-9-15)27-18(23-20)16-10-12-17(21)13-11-16/h5-13,22H,3-4,14H2,1-2H3
InChIKeyRLHOEHMFZXSKEG-UHFFFAOYSA-N
XLogP5.50
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.83
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine?
The IUPAC name of N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine (CID 5085516) is N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine.
What is the SMILES notation for N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine?
The canonical SMILES for N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine is CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine?
The InChIKey is RLHOEHMFZXSKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O4P/c1-3-25-28(24,26-4-2)20-19(22-14-15-8-6-5-7-9-15)27-18(23-20)16-10-12-17(21)13-11-16/h5-13,22H,3-4,14H2,1-2H3.
What are the key properties of N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine?
N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine has a molecular weight of 420.83 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chlorophenyl)-4-diethoxyphosphoryl-1,3-oxazol-5-amine is sourced from PubChem (CID 5085516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).