1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide

C19H30IN5O3 — CID 111381072

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H29N5O3.HI/c1-15(25)24-11-9-23(10-12-24)8-7-22-19(20-2)21-6-5-16-3-4-17-18(13-16)27-14-26-17;/h3-4,13H,5-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQJOGQPUTGWYSIW-UHFFFAOYSA-N
MW503.39 g/mol
LogP0.90
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111381072) has the molecular formula C19H30IN5O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111381072
Molecular FormulaC19H30IN5O3
Molecular Weight503.39 g/mol
Exact Mass503.14
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H29N5O3.HI/c1-15(25)24-11-9-23(10-12-24)8-7-22-19(20-2)21-6-5-16-3-4-17-18(13-16)27-14-26-17;/h3-4,13H,5-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyQJOGQPUTGWYSIW-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111380867
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668430
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111380150
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777746
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631606
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111831627
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111381072) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJOGQPUTGWYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.HI/c1-15(25)24-11-9-23(10-12-24)8-7-22-19(20-2)21-6-5-16-3-4-17-18(13-16)27-14-26-17;/h3-4,13H,5-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111381072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).