2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate

C22H34NO7P — CID 101379683

IUPAC2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(OCC)OCC)Cc1ccccc1
InChIInChI=1S/C22H34NO7P/c1-5-29-31(26,30-6-2)17-14-23(18-20-10-8-7-9-11-20)13-12-21(24)27-15-16-28-22(25)19(3)4/h7-11H,3,5-6,12-18H2,1-2,4H3
InChIKeyGDLTWVQFGLPYBI-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.81
Rot. Bonds16

About 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 101379683) has the molecular formula C22H34NO7P and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID101379683
Molecular FormulaC22H34NO7P
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(OCC)OCC)Cc1ccccc1
InChIInChI=1S/C22H34NO7P/c1-5-29-31(26,30-6-2)17-14-23(18-20-10-8-7-9-11-20)13-12-21(24)27-15-16-28-22(25)19(3)4/h7-11H,3,5-6,12-18H2,1-2,4H3
InChIKeyGDLTWVQFGLPYBI-UHFFFAOYSA-N
XLogP3.81
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate 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

2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid
CID 101379686
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
N,N-dimethyl-1-phenylmethanamine;ethyl 2-methylprop-2-enoate;hydrochloride
CID 173067916
2-diethoxyphosphorylethylbenzene
CID 3448525
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
2-[hydroxy(phenoxy)phosphoryl]oxyethyl 2-methylprop-2-enoate;phosphoric acid
CID 121347937
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
CID 20725912
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 101379683) is 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(OCC)OCC)Cc1ccccc1.
What is the InChIKey of 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is GDLTWVQFGLPYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO7P/c1-5-29-31(26,30-6-2)17-14-23(18-20-10-8-7-9-11-20)13-12-21(24)27-15-16-28-22(25)19(3)4/h7-11H,3,5-6,12-18H2,1-2,4H3.
What are the key properties of 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 455.49 g/mol, XLogP of 3.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101379683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).