2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid

C18H26NO7P — CID 101379686

IUPAC2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C18H26NO7P/c1-15(2)18(21)26-12-11-25-17(20)8-9-19(10-13-27(22,23)24)14-16-6-4-3-5-7-16/h3-7H,1,8-14H2,2H3,(H2,22,23,24)
InChIKeyRAZCKLOKDZPMGD-UHFFFAOYSA-N
MW399.38 g/mol
LogP1.72
Rot. Bonds12

About 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid

2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid (PubChem CID 101379686) has the molecular formula C18H26NO7P and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid
PubChem CID101379686
Molecular FormulaC18H26NO7P
Molecular Weight399.38 g/mol
Exact Mass399.14
IUPAC Name2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(O)O)Cc1ccccc1
InChIInChI=1S/C18H26NO7P/c1-15(2)18(21)26-12-11-25-17(20)8-9-19(10-13-27(22,23)24)14-16-6-4-3-5-7-16/h3-7H,1,8-14H2,2H3,(H2,22,23,24)
InChIKeyRAZCKLOKDZPMGD-UHFFFAOYSA-N
XLogP1.72
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[3-[benzyl(2-diethoxyphosphorylethyl)amino]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 101379683
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
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
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
N,N-dimethyl-1-phenylmethanamine;ethyl 2-methylprop-2-enoate;hydrochloride
CID 173067916
6-[3-[benzyl-[4-[4-[benzyl(methyl)amino]butoxy]butyl]amino]propanoyloxy]hexyl butanoate
CID 20725912
2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
CID 118541677
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid (CID 101379686) is 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid is C=C(C)C(=O)OCCOC(=O)CCN(CCP(=O)(O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid?
The InChIKey is RAZCKLOKDZPMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO7P/c1-15(2)18(21)26-12-11-25-17(20)8-9-19(10-13-27(22,23)24)14-16-6-4-3-5-7-16/h3-7H,1,8-14H2,2H3,(H2,22,23,24).
What are the key properties of 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid?
2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid has a molecular weight of 399.38 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]amino]ethylphosphonic acid is sourced from PubChem (CID 101379686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).