1-(3-methoxybuta-1,3-dien-2-yl)piperazine

C9H16N2O — CID 123967641

IUPAC1-(3-methoxybuta-1,3-dien-2-yl)piperazine
SMILESC=C(OC)C(=C)N1CCNCC1
InChIInChI=1S/C9H16N2O/c1-8(9(2)12-3)11-6-4-10-5-7-11/h10H,1-2,4-7H2,3H3
InChIKeyAPIOCICWLKIQFG-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.57
Rot. Bonds3

About 1-(3-methoxybuta-1,3-dien-2-yl)piperazine

1-(3-methoxybuta-1,3-dien-2-yl)piperazine (PubChem CID 123967641) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3-methoxybuta-1,3-dien-2-yl)piperazine.

Molecular Properties

Compound Name1-(3-methoxybuta-1,3-dien-2-yl)piperazine
PubChem CID123967641
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(3-methoxybuta-1,3-dien-2-yl)piperazine
SMILESC=C(OC)C(=C)N1CCNCC1
InChIInChI=1S/C9H16N2O/c1-8(9(2)12-3)11-6-4-10-5-7-11/h10H,1-2,4-7H2,3H3
InChIKeyAPIOCICWLKIQFG-UHFFFAOYSA-N
XLogP0.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-piperazin-1-ylprop-2-enimidate
CID 123269367
1-(4-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 123867482
3-[4-(2-methoxyethyl)piperazin-1-yl]-N-methylprop-1-en-2-amine
CID 135165133
1-(2-Methoxyethyl)-3-methylidenepiperazine
CID 157555789
N'-[1-(5-ethenyl-3,4-dihydro-2H-1,4-oxazin-6-yl)ethenyl]-N,N'-dimethylethane-1,2-diamine
CID 170615124
(1Z)-2-N-ethenyl-3-ethoxy-2-N-[2-(methylamino)ethyl]buta-1,3-diene-1,2-diamine
CID 172377526

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybuta-1,3-dien-2-yl)piperazine?
The IUPAC name of 1-(3-methoxybuta-1,3-dien-2-yl)piperazine (CID 123967641) is 1-(3-methoxybuta-1,3-dien-2-yl)piperazine.
What is the SMILES notation for 1-(3-methoxybuta-1,3-dien-2-yl)piperazine?
The canonical SMILES for 1-(3-methoxybuta-1,3-dien-2-yl)piperazine is C=C(OC)C(=C)N1CCNCC1.
What is the InChIKey of 1-(3-methoxybuta-1,3-dien-2-yl)piperazine?
The InChIKey is APIOCICWLKIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(9(2)12-3)11-6-4-10-5-7-11/h10H,1-2,4-7H2,3H3.
What are the key properties of 1-(3-methoxybuta-1,3-dien-2-yl)piperazine?
1-(3-methoxybuta-1,3-dien-2-yl)piperazine has a molecular weight of 168.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybuta-1,3-dien-2-yl)piperazine is sourced from PubChem (CID 123967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).