N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine

C16H30N4O — CID 155471390

IUPACN-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine
SMILESCC/C(=C\N=C(/C)CC)CCN1CCN(CCN=O)CC1
InChIInChI=1S/C16H30N4O/c1-4-15(3)17-14-16(5-2)6-8-19-10-12-20(13-11-19)9-7-18-21/h14H,4-13H2,1-3H3/b16-14+,17-15+
InChIKeyXTXGFNPAKMHDON-YXLFCKQPSA-N
MW294.44 g/mol
LogP2.93
Rot. Bonds9

About N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine

N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine (PubChem CID 155471390) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine
PubChem CID155471390
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC NameN-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine
SMILESCC/C(=C\N=C(/C)CC)CCN1CCN(CCN=O)CC1
InChIInChI=1S/C16H30N4O/c1-4-15(3)17-14-16(5-2)6-8-19-10-12-20(13-11-19)9-7-18-21/h14H,4-13H2,1-3H3/b16-14+,17-15+
InChIKeyXTXGFNPAKMHDON-YXLFCKQPSA-N
XLogP2.93
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine?
The IUPAC name of N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine (CID 155471390) is N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine.
What is the SMILES notation for N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine?
The canonical SMILES for N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine is CC/C(=C\N=C(/C)CC)CCN1CCN(CCN=O)CC1.
What is the InChIKey of N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine?
The InChIKey is XTXGFNPAKMHDON-YXLFCKQPSA-N. The full InChI is InChI=1S/C16H30N4O/c1-4-15(3)17-14-16(5-2)6-8-19-10-12-20(13-11-19)9-7-18-21/h14H,4-13H2,1-3H3/b16-14+,17-15+.
What are the key properties of N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine?
N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine has a molecular weight of 294.44 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-ethyl-4-[4-(2-nitrosoethyl)piperazin-1-yl]but-1-enyl]butan-2-imine is sourced from PubChem (CID 155471390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).