2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine

C22H43N3 — CID 88516850

IUPAC2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine
SMILESCCCCCC=C1C(CC)N(C=CC(CC)CCC)CCN1CCN
InChIInChI=1S/C22H43N3/c1-5-9-10-11-13-22-21(8-4)24(18-19-25(22)17-15-23)16-14-20(7-3)12-6-2/h13-14,16,20-21H,5-12,15,17-19,23H2,1-4H3
InChIKeyPAPPWSXLYIUDEK-UHFFFAOYSA-N
MW349.61 g/mol
LogP5.15
Rot. Bonds12

About 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine

2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine (PubChem CID 88516850) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine
PubChem CID88516850
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine
SMILESCCCCCC=C1C(CC)N(C=CC(CC)CCC)CCN1CCN
InChIInChI=1S/C22H43N3/c1-5-9-10-11-13-22-21(8-4)24(18-19-25(22)17-15-23)16-14-20(7-3)12-6-2/h13-14,16,20-21H,5-12,15,17-19,23H2,1-4H3
InChIKeyPAPPWSXLYIUDEK-UHFFFAOYSA-N
XLogP5.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-octadec-9-en-2-yl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 70199879
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323519
2-(2-undec-1-enyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 170849372
2-[2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323609
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-(4-hexylpiperazin-1-yl)ethanamine
CID 28913883
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218
(E)-6-ethylundec-4-ene
CID 140796673
2-[2-[(E)-dec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101322944
4-ethylhept-2-ene
CID 54449444
1-butyl-2-hexylidenepyrrolidine;hydrofluoride
CID 175874540
2-heptylidene-1-propylpyrrolidine
CID 175874608

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine?
The IUPAC name of 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine (CID 88516850) is 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine?
The canonical SMILES for 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine is CCCCCC=C1C(CC)N(C=CC(CC)CCC)CCN1CCN.
What is the InChIKey of 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine?
The InChIKey is PAPPWSXLYIUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3/c1-5-9-10-11-13-22-21(8-4)24(18-19-25(22)17-15-23)16-14-20(7-3)12-6-2/h13-14,16,20-21H,5-12,15,17-19,23H2,1-4H3.
What are the key properties of 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine?
2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine has a molecular weight of 349.61 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(3-ethylhex-1-enyl)-2-hexylidenepiperazin-1-yl]ethanamine is sourced from PubChem (CID 88516850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).