1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene

C20H42N2 — CID 171070532

IUPAC1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene
SMILESC/C=C(\C)N1CCN(CCC)CC1.C=CC(=C)C.CC.CC
InChIInChI=1S/C11H22N2.C5H8.2C2H6/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;1-4-5(2)3;2*1-2/h5H,4,6-10H2,1-3H3;4H,1-2H2,3H3;2*1-2H3/b11-5+;;;
InChIKeyYNTXPPSGXLTOCQ-WVYPJBOLSA-N
MW310.57 g/mol
LogP5.74
Rot. Bonds4

About 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene

1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene (PubChem CID 171070532) has the molecular formula C20H42N2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene
PubChem CID171070532
Molecular FormulaC20H42N2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene
SMILESC/C=C(\C)N1CCN(CCC)CC1.C=CC(=C)C.CC.CC
InChIInChI=1S/C11H22N2.C5H8.2C2H6/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;1-4-5(2)3;2*1-2/h5H,4,6-10H2,1-3H3;4H,1-2H2,3H3;2*1-2H3/b11-5+;;;
InChIKeyYNTXPPSGXLTOCQ-WVYPJBOLSA-N
XLogP5.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethenoxy-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 143432940
prop-1-ene;1-propylpyrrolidine
CID 143531885
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
4-propylpiperazine-1-carboximidamide
CID 18176782
ethane;1-[5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]cyclooctyl]-4-propylpiperazine
CID 145196085
1-(4-propylpiperazin-1-yl)ethanone;tungsten
CID 59834183
4-propylpiperazine-1-carboxamide
CID 16792615
N-prop-2-enyl-N-[2-(4-propylpiperazin-1-yl)ethyl]prop-2-en-1-amine
CID 89280144
1-(4-prop-2-enylpiperazin-1-yl)-2-(1-propylpiperidin-4-yl)ethanone
CID 131950880
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 61251540
4-methylpenta-1,3-diene;1-propylpiperazine
CID 142068164

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene (CID 171070532) is 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene is C/C=C(\C)N1CCN(CCC)CC1.C=CC(=C)C.CC.CC.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene?
The InChIKey is YNTXPPSGXLTOCQ-WVYPJBOLSA-N. The full InChI is InChI=1S/C11H22N2.C5H8.2C2H6/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;1-4-5(2)3;2*1-2/h5H,4,6-10H2,1-3H3;4H,1-2H2,3H3;2*1-2H3/b11-5+;;;.
What are the key properties of 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene?
1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene has a molecular weight of 310.57 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-4-propylpiperazine;ethane;2-methylbuta-1,3-diene is sourced from PubChem (CID 171070532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).