N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane

C21H45N3 — CID 143378417

IUPACN-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane
SMILESC.C.CC.CC(C)=N/C(C)=C\CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H31N3.C2H6.2CH4/c1-15(2)18-16(3)9-10-19-11-13-20(14-12-19)17-7-5-4-6-8-17;1-2;;/h9,17H,4-8,10-14H2,1-3H3;1-2H3;2*1H4/b16-9-;;;
InChIKeyIAJNEMWPZMMGMT-GVKRCPFFSA-N
MW339.61 g/mol
LogP5.62
Rot. Bonds4

About N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane

N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane (PubChem CID 143378417) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane.

Molecular Properties

Compound NameN-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane
PubChem CID143378417
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC NameN-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane
SMILESC.C.CC.CC(C)=N/C(C)=C\CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H31N3.C2H6.2CH4/c1-15(2)18-16(3)9-10-19-11-13-20(14-12-19)17-7-5-4-6-8-17;1-2;;/h9,17H,4-8,10-14H2,1-3H3;1-2H3;2*1H4/b16-9-;;;
InChIKeyIAJNEMWPZMMGMT-GVKRCPFFSA-N
XLogP5.62
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane with MolForge

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Related Compounds

ethane;N-[(Z)-4-(4-hexylpiperazin-1-yl)pent-2-en-2-yl]propan-2-imine
CID 143378329
N-[(Z)-4-(4-hexylpiperazin-1-yl)pent-2-en-2-yl]propan-2-imine
CID 143378330
N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine
CID 143378418

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane?
The IUPAC name of N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane (CID 143378417) is N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane.
What is the SMILES notation for N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane?
The canonical SMILES for N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane is C.C.CC.CC(C)=N/C(C)=C\CN1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane?
The InChIKey is IAJNEMWPZMMGMT-GVKRCPFFSA-N. The full InChI is InChI=1S/C17H31N3.C2H6.2CH4/c1-15(2)18-16(3)9-10-19-11-13-20(14-12-19)17-7-5-4-6-8-17;1-2;;/h9,17H,4-8,10-14H2,1-3H3;1-2H3;2*1H4/b16-9-;;;.
What are the key properties of N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane?
N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane has a molecular weight of 339.61 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(4-cyclohexylpiperazin-1-yl)but-2-en-2-yl]propan-2-imine;ethane;methane is sourced from PubChem (CID 143378417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).