N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide

C12H24N3O3P — CID 5324044

IUPACN'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
SMILESCCOP(=O)(OCC)C(C)(C#N)N=CN(CC)CC
InChIInChI=1S/C12H24N3O3P/c1-6-15(7-2)11-14-12(5,10-13)19(16,17-8-3)18-9-4/h11H,6-9H2,1-5H3
InChIKeyVLTPSKRKCXKGRD-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.86
Rot. Bonds9

About N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide

N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide (PubChem CID 5324044) has the molecular formula C12H24N3O3P and a molecular weight of 289.32 g/mol. Its IUPAC name is N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide.

Molecular Properties

Compound NameN'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
PubChem CID5324044
Molecular FormulaC12H24N3O3P
Molecular Weight289.32 g/mol
Exact Mass289.16
IUPAC NameN'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
SMILESCCOP(=O)(OCC)C(C)(C#N)N=CN(CC)CC
InChIInChI=1S/C12H24N3O3P/c1-6-15(7-2)11-14-12(5,10-13)19(16,17-8-3)18-9-4/h11H,6-9H2,1-5H3
InChIKeyVLTPSKRKCXKGRD-UHFFFAOYSA-N
XLogP2.86
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
2-diethoxyphosphoryl-4,4,4-trifluoro-2-methyl-3-oxobutanenitrile
CID 100960610
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
4,4-bis(diethoxyphosphoryl)heptanedinitrile
CID 15811799
2-diethoxyphosphoryl-2-(2-methylsulfanylethyl)propanedinitrile
CID 139831281
[amino(ethoxy)phosphoryl]formonitrile
CID 15249953
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
N-ethenyl-N-ethylethanamine;phosphoric acid
CID 175098151
(Z)-3-diethoxyphosphoryl-2-(diethylamino)prop-2-enenitrile
CID 23419742
[cyano-diethoxyphosphoryl-(4-methylphenyl)methyl] dimethyl phosphate
CID 102508728

Frequently Asked Questions

What is the IUPAC name of N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide?
The IUPAC name of N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide (CID 5324044) is N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide.
What is the SMILES notation for N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide?
The canonical SMILES for N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide is CCOP(=O)(OCC)C(C)(C#N)N=CN(CC)CC.
What is the InChIKey of N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide?
The InChIKey is VLTPSKRKCXKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3O3P/c1-6-15(7-2)11-14-12(5,10-13)19(16,17-8-3)18-9-4/h11H,6-9H2,1-5H3.
What are the key properties of N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide?
N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide has a molecular weight of 289.32 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide is sourced from PubChem (CID 5324044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).