(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine

C13H25N3O2 — CID 155031242

IUPAC(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine
SMILESC=C/C(COCCCN1CCN(C)CC1)=N\OC
InChIInChI=1S/C13H25N3O2/c1-4-13(14-17-3)12-18-11-5-6-16-9-7-15(2)8-10-16/h4H,1,5-12H2,2-3H3/b14-13+
InChIKeyLULIYCASKWJXOW-BUHFOSPRSA-N
MW255.36 g/mol
LogP0.83
Rot. Bonds8

About (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine

(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine (PubChem CID 155031242) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine
PubChem CID155031242
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine
SMILESC=C/C(COCCCN1CCN(C)CC1)=N\OC
InChIInChI=1S/C13H25N3O2/c1-4-13(14-17-3)12-18-11-5-6-16-9-7-15(2)8-10-16/h4H,1,5-12H2,2-3H3/b14-13+
InChIKeyLULIYCASKWJXOW-BUHFOSPRSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methoxy-9-(4-methylpiperazin-1-yl)non-1-en-3-imine
CID 156720019
2-[2-(4-methylpiperazin-1-yl)ethoxy]acetamide
CID 142386012
ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
CID 162362108
ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine
CID 168901288
ethane;1-(3-ethoxypropyl)pyrrolidine;methane;propane
CID 156885032
1-(5-ethoxypentyl)-4-methylpiperazine
CID 155702550
1-[2-(4-methylpiperazin-1-yl)ethoxy]propan-2-one
CID 135174637
1-[3-(2-ethoxyethoxy)propyl]pyrrolidine
CID 58400633
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
1-methyl-4-[3-(3-propan-2-yloxypropoxy)propyl]piperazine
CID 135178116
1-[2-(4-methylpiperazin-1-yl)ethoxy]butan-2-one
CID 156867253
N-methyl-2-[4-[4-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]acetyl]amino]ethyl]piperazin-1-yl]butoxy]acetamide
CID 134583067

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine?
The IUPAC name of (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine (CID 155031242) is (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine.
What is the SMILES notation for (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine?
The canonical SMILES for (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine is C=C/C(COCCCN1CCN(C)CC1)=N\OC.
What is the InChIKey of (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine?
The InChIKey is LULIYCASKWJXOW-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-13(14-17-3)12-18-11-5-6-16-9-7-15(2)8-10-16/h4H,1,5-12H2,2-3H3/b14-13+.
What are the key properties of (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine?
(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine has a molecular weight of 255.36 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine is sourced from PubChem (CID 155031242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).