ethyl 4-(diethoxyphosphorylmethylamino)benzoate

C14H22NO5P — CID 3087381

IUPACethyl 4-(diethoxyphosphorylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCP(=O)(OCC)OCC)cc1
InChIInChI=1S/C14H22NO5P/c1-4-18-14(16)12-7-9-13(10-8-12)15-11-21(17,19-5-2)20-6-3/h7-10,15H,4-6,11H2,1-3H3
InChIKeyDRGLGHROIXXODS-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.50
Rot. Bonds9

About ethyl 4-(diethoxyphosphorylmethylamino)benzoate

ethyl 4-(diethoxyphosphorylmethylamino)benzoate (PubChem CID 3087381) has the molecular formula C14H22NO5P and a molecular weight of 315.31 g/mol. Its IUPAC name is ethyl 4-(diethoxyphosphorylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(diethoxyphosphorylmethylamino)benzoate
PubChem CID3087381
Molecular FormulaC14H22NO5P
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Nameethyl 4-(diethoxyphosphorylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCP(=O)(OCC)OCC)cc1
InChIInChI=1S/C14H22NO5P/c1-4-18-14(16)12-7-9-13(10-8-12)15-11-21(17,19-5-2)20-6-3/h7-10,15H,4-6,11H2,1-3H3
InChIKeyDRGLGHROIXXODS-UHFFFAOYSA-N
XLogP3.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(diethoxyphosphorylmethylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
CID 23623126
methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
CID 87383699
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethoxyphosphorylmethylamino)benzoate?
The IUPAC name of ethyl 4-(diethoxyphosphorylmethylamino)benzoate (CID 3087381) is ethyl 4-(diethoxyphosphorylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(diethoxyphosphorylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(diethoxyphosphorylmethylamino)benzoate is CCOC(=O)c1ccc(NCP(=O)(OCC)OCC)cc1.
What is the InChIKey of ethyl 4-(diethoxyphosphorylmethylamino)benzoate?
The InChIKey is DRGLGHROIXXODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO5P/c1-4-18-14(16)12-7-9-13(10-8-12)15-11-21(17,19-5-2)20-6-3/h7-10,15H,4-6,11H2,1-3H3.
What are the key properties of ethyl 4-(diethoxyphosphorylmethylamino)benzoate?
ethyl 4-(diethoxyphosphorylmethylamino)benzoate has a molecular weight of 315.31 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethoxyphosphorylmethylamino)benzoate is sourced from PubChem (CID 3087381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).