methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate

C14H20N3O3P — CID 174682632

IUPACmethyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(P)(N=C(N)N)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H20N3O3P/c1-7-5-8(2)10(9(3)6-7)11(18)14(21,12(19)20-4)17-13(15)16/h5-6H,21H2,1-4H3,(H4,15,16,17)
InChIKeyFDKOKZCAYUMHDB-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate

methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 174682632) has the molecular formula C14H20N3O3P and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID174682632
Molecular FormulaC14H20N3O3P
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Namemethyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(P)(N=C(N)N)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H20N3O3P/c1-7-5-8(2)10(9(3)6-7)11(18)14(21,12(19)20-4)17-13(15)16/h5-6H,21H2,1-4H3,(H4,15,16,17)
InChIKeyFDKOKZCAYUMHDB-UHFFFAOYSA-N
XLogP0.81
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate
CID 174680890
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
3-amino-1-(2-methoxy-4,6-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 106681729
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
4-oxo-4-(2,4,6-trimethylphenyl)butanamide
CID 82079539
1-(2-fluoro-4,6-dimethylphenyl)-3-methoxy-3-methylbutan-1-one
CID 106883351
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
2-(propan-2-ylamino)-1-(2,4,6-trimethylphenyl)ethanone
CID 82114243
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
CID 174694704
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate (CID 174682632) is methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate is COC(=O)C(P)(N=C(N)N)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is FDKOKZCAYUMHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O3P/c1-7-5-8(2)10(9(3)6-7)11(18)14(21,12(19)20-4)17-13(15)16/h5-6H,21H2,1-4H3,(H4,15,16,17).
What are the key properties of methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate?
methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 309.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)-3-oxo-2-phosphanyl-3-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 174682632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).