ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one

C12H28N4O3P2 — CID 144827240

IUPACethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC.CN(P)CCONC=O.O=C1N2CCCC(C2)N1P
InChIInChI=1S/C6H11N2OP.C4H11N2O2P.C2H6/c9-6-7-3-1-2-5(4-7)8(6)10;1-6(9)2-3-8-5-4-7;1-2/h5H,1-4,10H2;4H,2-3,9H2,1H3,(H,5,7);1-2H3
InChIKeyZLIVAVZEISBCMJ-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.09
Rot. Bonds5

About ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one

ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 144827240) has the molecular formula C12H28N4O3P2 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Nameethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID144827240
Molecular FormulaC12H28N4O3P2
Molecular Weight338.33 g/mol
Exact Mass338.16
IUPAC Nameethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC.CN(P)CCONC=O.O=C1N2CCCC(C2)N1P
InChIInChI=1S/C6H11N2OP.C4H11N2O2P.C2H6/c9-6-7-3-1-2-5(4-7)8(6)10;1-6(9)2-3-8-5-4-7;1-2/h5H,1-4,10H2;4H,2-3,9H2,1H3,(H,5,7);1-2H3
InChIKeyZLIVAVZEISBCMJ-UHFFFAOYSA-N
XLogP1.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[2-(phosphanylamino)propoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827224
N-(azetidin-2-ylmethoxy)formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827228
N-[2-(dimethylamino)ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827229
N-(3-aminopropoxy)formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827236
ethane;N-methoxyformamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one;pyrrolidine
CID 144827237
N-[2-(phosphanylamino)ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827241
N-[2-(phosphanylamino)propoxy]formamide;(5R)-6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 145677082
N-[2-(4-phosphanyl-1,4-diazepan-1-yl)ethoxy]formamide;(5R)-6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 145677088
carbanide;ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;praseodymium
CID 145677090
N-[2-(dimethylamino)ethoxy]formamide;(5R)-6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 145677092
2-formamidooxyethyl(phosphanyl)azanide;(5R)-6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one;praseodymium
CID 145677093
ethane;methanethiol;N-[2-(phosphanylamino)propoxy]formamide;6-phosphanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 145677096

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 144827240) is ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one is CC.CN(P)CCONC=O.O=C1N2CCCC(C2)N1P.
What is the InChIKey of ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ZLIVAVZEISBCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2OP.C4H11N2O2P.C2H6/c9-6-7-3-1-2-5(4-7)8(6)10;1-6(9)2-3-8-5-4-7;1-2/h5H,1-4,10H2;4H,2-3,9H2,1H3,(H,5,7);1-2H3.
What are the key properties of ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 338.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[methyl(phosphanyl)amino]ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 144827240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).