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

C13H22N4O — CID 145198171

IUPAC2-[[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
InChIInChI=1S/C13H22N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,1,3-9,11H2,2H3/b14-10+
InChIKeyXWUOQHJZUAMPKP-GXDHUFHOSA-N
MW250.35 g/mol
LogP1.53
Rot. Bonds7

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

2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 145198171) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Name2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID145198171
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[[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
InChIInChI=1S/C13H22N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,1,3-9,11H2,2H3/b14-10+
InChIKeyXWUOQHJZUAMPKP-GXDHUFHOSA-N
XLogP1.53
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine with MolForge

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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-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198170
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-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 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 145198171) is 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.
What is the SMILES notation for 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for 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.
What is the InChIKey of 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is XWUOQHJZUAMPKP-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H22N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,1,3-9,11H2,2H3/b14-10+.
What are the key properties of 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 250.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 145198171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).