1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C17H33IN4O2 — CID 109383157

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)N(C)CC1CCOC1)N1CCCC1=O.I
InChIInChI=1S/C17H32N4O2.HI/c1-4-15(21-10-5-6-16(21)22)7-9-19-17(18-2)20(3)12-14-8-11-23-13-14;/h14-15H,4-13H2,1-3H3,(H,18,19);1H
InChIKeyZYHNBCDEMKMMFI-UHFFFAOYSA-N
MW452.38 g/mol
LogP1.94
Rot. Bonds7

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 109383157) has the molecular formula C17H33IN4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID109383157
Molecular FormulaC17H33IN4O2
Molecular Weight452.38 g/mol
Exact Mass452.16
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)N(C)CC1CCOC1)N1CCCC1=O.I
InChIInChI=1S/C17H32N4O2.HI/c1-4-15(21-10-5-6-16(21)22)7-9-19-17(18-2)20(3)12-14-8-11-23-13-14;/h14-15H,4-13H2,1-3H3,(H,18,19);1H
InChIKeyZYHNBCDEMKMMFI-UHFFFAOYSA-N
XLogP1.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111306314
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386656
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111282158
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111275289
1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-1-(2-phenoxyethyl)guanidine
CID 111273985
3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109385676
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 109383157) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N/C)N(C)CC1CCOC1)N1CCCC1=O.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is ZYHNBCDEMKMMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.HI/c1-4-15(21-10-5-6-16(21)22)7-9-19-17(18-2)20(3)12-14-8-11-23-13-14;/h14-15H,4-13H2,1-3H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 109383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).