(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine

C18H26N4O2 — CID 145023395

IUPAC(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N4O2/c1-13(19)3-6-18(20)22-9-7-21(8-10-22)14(2)15-4-5-16-17(11-15)24-12-23-16/h3-6,11,14H,7-10,12,19-20H2,1-2H3/b13-3-,18-6+
InChIKeyFXPFRMAYBXJNBK-TZLYQJGSSA-N
MW330.43 g/mol
LogP1.76
Rot. Bonds4

About (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine

(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine (PubChem CID 145023395) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
PubChem CID145023395
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
SMILESC/C(N)=C/C=C(\N)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H26N4O2/c1-13(19)3-6-18(20)22-9-7-21(8-10-22)14(2)15-4-5-16-17(11-15)24-12-23-16/h3-6,11,14H,7-10,12,19-20H2,1-2H3/b13-3-,18-6+
InChIKeyFXPFRMAYBXJNBK-TZLYQJGSSA-N
XLogP1.76
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide
CID 145023476
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685664
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]morpholin-2-yl]ethanamine
CID 115314948
7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
CID 154685814
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine (CID 145023395) is (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine is C/C(N)=C/C=C(\N)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
The InChIKey is FXPFRMAYBXJNBK-TZLYQJGSSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(19)3-6-18(20)22-9-7-21(8-10-22)14(2)15-4-5-16-17(11-15)24-12-23-16/h3-6,11,14H,7-10,12,19-20H2,1-2H3/b13-3-,18-6+.
What are the key properties of (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine has a molecular weight of 330.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145023395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).