ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine

C16H30N4O — CID 145198346

IUPACethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCN(CCN=O)CC1C.CC
InChIInChI=1S/C14H24N4O.C2H6/c1-12(2)15-9-13(3)10-18-8-7-17(6-5-16-19)11-14(18)4;1-2/h9,14H,1,3,5-8,10-11H2,2,4H3;1-2H3/b15-9+;
InChIKeyXQTIZRACIAIYRH-NSPIFIKESA-N
MW294.44 g/mol
LogP2.95
Rot. Bonds7

About ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine

ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 145198346) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Nameethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID145198346
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Nameethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCN(CCN=O)CC1C.CC
InChIInChI=1S/C14H24N4O.C2H6/c1-12(2)15-9-13(3)10-18-8-7-17(6-5-16-19)11-14(18)4;1-2/h9,14H,1,3,5-8,10-11H2,2,4H3;1-2H3/b15-9+;
InChIKeyXQTIZRACIAIYRH-NSPIFIKESA-N
XLogP2.95
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198170
ethane;N-prop-1-en-2-yl-2-[(4-propylpiperazin-1-yl)methyl]prop-2-en-1-imine
CID 145198389
2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198392
2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198171
2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198347

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 145198346) is ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.
What is the SMILES notation for ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is C=C(/C=N/C(=C)C)CN1CCN(CCN=O)CC1C.CC.
What is the InChIKey of ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is XQTIZRACIAIYRH-NSPIFIKESA-N. The full InChI is InChI=1S/C14H24N4O.C2H6/c1-12(2)15-9-13(3)10-18-8-7-17(6-5-16-19)11-14(18)4;1-2/h9,14H,1,3,5-8,10-11H2,2,4H3;1-2H3/b15-9+;.
What are the key properties of ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 294.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 145198346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).