ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate

C14H23N2O4P — CID 71216005

IUPACethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CCCNC)Oc1ccccc1
InChIInChI=1S/C14H23N2O4P/c1-3-19-14(17)12-16-21(18,11-7-10-15-2)20-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H,16,18)
InChIKeyRTMQEVRJTBJUAU-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.02
Rot. Bonds10

About ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate

ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate (PubChem CID 71216005) has the molecular formula C14H23N2O4P and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
PubChem CID71216005
Molecular FormulaC14H23N2O4P
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Nameethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(CCCNC)Oc1ccccc1
InChIInChI=1S/C14H23N2O4P/c1-3-19-14(17)12-16-21(18,11-7-10-15-2)20-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H,16,18)
InChIKeyRTMQEVRJTBJUAU-UHFFFAOYSA-N
XLogP2.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
ethyl 2-[[[(E)-4-methyl-5-oxopent-3-enyl]-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 139528389
hexyl 6-[[(5-hexoxy-2,5-dioxopentyl)amino]-phenoxyphosphoryl]-4-oxohexanoate
CID 162095205
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
phenyl 4-(methylamino)butanoate
CID 54754121
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-(dibenzylphosphinothioylamino)acetate
CID 13241842
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
propyl 2-[[1-fluoroethyl(phenoxy)phosphoryl]amino]acetate
CID 169218939
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate (CID 71216005) is ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate is CCOC(=O)CNP(=O)(CCCNC)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate?
The InChIKey is RTMQEVRJTBJUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O4P/c1-3-19-14(17)12-16-21(18,11-7-10-15-2)20-13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate?
ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate has a molecular weight of 314.32 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 71216005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).