3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine

C14H27N3 — CID 142358591

IUPAC3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine
SMILESCC/C(=C\N=C(/C)C(C)C)CN1CCNCC1
InChIInChI=1S/C14H27N3/c1-5-14(10-16-13(4)12(2)3)11-17-8-6-15-7-9-17/h10,12,15H,5-9,11H2,1-4H3/b14-10+,16-13+
InChIKeyPTMXMBNWAIQFPO-GOAZRFPBSA-N
MW237.39 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine

3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine (PubChem CID 142358591) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine.

Molecular Properties

Compound Name3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine
PubChem CID142358591
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine
SMILESCC/C(=C\N=C(/C)C(C)C)CN1CCNCC1
InChIInChI=1S/C14H27N3/c1-5-14(10-16-13(4)12(2)3)11-17-8-6-15-7-9-17/h10,12,15H,5-9,11H2,1-4H3/b14-10+,16-13+
InChIKeyPTMXMBNWAIQFPO-GOAZRFPBSA-N
XLogP2.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(E)-2-[(4-methylpiperazin-1-yl)methyl]but-1-enyl]butan-2-imine
CID 142358589
2-methyl-N-[(E)-2-methyl-3-piperazin-1-ylprop-1-enyl]pentan-3-imine
CID 142358601
1-[(2-Propan-2-yl-3,4-dihydropyridin-5-yl)methyl]piperazine
CID 142358626
2-methyl-N-[(E)-2-[(4-methylpiperazin-1-yl)methyl]but-1-enyl]pentan-3-imine
CID 142358638
ethane;N-[(Z)-2-methylpent-1-enyl]-1-(4-methylpiperazin-2-yl)ethanimine
CID 142382887
N-[(E)-2-methyl-3-(2-methylpiperazin-1-yl)prop-1-enyl]propan-2-imine
CID 146665657
N-[(Z)-2-methylpent-1-enyl]-1-(4-methylpiperazin-2-yl)ethanimine
CID 142382888

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine?
The IUPAC name of 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine (CID 142358591) is 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine.
What is the SMILES notation for 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine?
The canonical SMILES for 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine is CC/C(=C\N=C(/C)C(C)C)CN1CCNCC1.
What is the InChIKey of 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine?
The InChIKey is PTMXMBNWAIQFPO-GOAZRFPBSA-N. The full InChI is InChI=1S/C14H27N3/c1-5-14(10-16-13(4)12(2)3)11-17-8-6-15-7-9-17/h10,12,15H,5-9,11H2,1-4H3/b14-10+,16-13+.
What are the key properties of 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine?
3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine has a molecular weight of 237.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]butan-2-imine is sourced from PubChem (CID 142358591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).