3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H32IN5O2 — CID 109386656

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H31N5O2.HI/c1-14(22)21-9-7-20(8-10-21)6-5-18-16(17-2)19(3)12-15-4-11-23-13-15;/h15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyGIZXFVHHSFUDOI-UHFFFAOYSA-N
MW453.37 g/mol
LogP0.31
Rot. Bonds5

About 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386656) has the molecular formula C16H32IN5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386656
Molecular FormulaC16H32IN5O2
Molecular Weight453.37 g/mol
Exact Mass453.16
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)CC1CCOC1.I
InChIInChI=1S/C16H31N5O2.HI/c1-14(22)21-9-7-20(8-10-21)6-5-18-16(17-2)19(3)12-15-4-11-23-13-15;/h15H,4-13H2,1-3H3,(H,17,18);1H
InChIKeyGIZXFVHHSFUDOI-UHFFFAOYSA-N
XLogP0.31
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 109384589
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386453
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109383157
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381458

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386656) is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCN(C(C)=O)CC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GIZXFVHHSFUDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2.HI/c1-14(22)21-9-7-20(8-10-21)6-5-18-16(17-2)19(3)12-15-4-11-23-13-15;/h15H,4-13H2,1-3H3,(H,17,18);1H.
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).