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

C15H28N4O — CID 145198170

IUPACethane;2-[[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)CC1.CC
InChIInChI=1S/C13H22N4O.C2H6/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18;1-2/h10H,1,3-9,11H2,2H3;1-2H3/b14-10+;
InChIKeyDOFRFEXBNGJTGG-KMZJGFRYSA-N
MW280.42 g/mol
LogP2.56
Rot. Bonds7

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

ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 145198170) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Nameethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID145198170
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Nameethane;2-[[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)CC1.CC
InChIInChI=1S/C13H22N4O.C2H6/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18;1-2/h10H,1,3-9,11H2,2H3;1-2H3/b14-10+;
InChIKeyDOFRFEXBNGJTGG-KMZJGFRYSA-N
XLogP2.56
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.56
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-ethylpiperazin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145197763
ethane;2-[(4-methylpiperazin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198328
ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198346
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-ethylpiperazin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145197764
2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198171
2-[(4-methylpiperazin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198329
2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198347
N-prop-1-en-2-yl-2-[(4-propylpiperazin-1-yl)methyl]prop-2-en-1-imine
CID 145198390

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 145198170) is ethane;2-[[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-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for ethane;2-[[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)CC1.CC.
What is the InChIKey of ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is DOFRFEXBNGJTGG-KMZJGFRYSA-N. The full InChI is InChI=1S/C13H22N4O.C2H6/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18;1-2/h10H,1,3-9,11H2,2H3;1-2H3/b14-10+;.
What are the key properties of ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 280.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 145198170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).