4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide

C17H22N4O2 — CID 145023476

IUPAC4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide
SMILESC=C/N=C(\N=C)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N4O2/c1-4-19-17(18-3)21-9-7-20(8-10-21)13(2)14-5-6-15-16(11-14)23-12-22-15/h4-6,11,13H,1,3,7-10,12H2,2H3/b19-17+
InChIKeyHKWJCPBJZGLDSA-HTXNQAPBSA-N
MW314.39 g/mol
LogP2.29
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide

4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide (PubChem CID 145023476) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide
PubChem CID145023476
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide
SMILESC=C/N=C(\N=C)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H22N4O2/c1-4-19-17(18-3)21-9-7-20(8-10-21)13(2)14-5-6-15-16(11-14)23-12-22-15/h4-6,11,13H,1,3,7-10,12H2,2H3/b19-17+
InChIKeyHKWJCPBJZGLDSA-HTXNQAPBSA-N
XLogP2.29
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
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
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685664
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
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-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
CID 154685671
1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
CID 171532316

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide (CID 145023476) is 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide is C=C/N=C(\N=C)N1CCN(C(C)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide?
The InChIKey is HKWJCPBJZGLDSA-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-19-17(18-3)21-9-7-20(8-10-21)13(2)14-5-6-15-16(11-14)23-12-22-15/h4-6,11,13H,1,3,7-10,12H2,2H3/b19-17+.
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide?
4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide has a molecular weight of 314.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-ethenyl-N-methylidenepiperazine-1-carboximidamide is sourced from PubChem (CID 145023476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).