2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H27IN4OS — CID 111703028

IUPAC2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H26N4OS.HI/c1-15(17-9-11-26-14-17)12-22-20(21-2)23-13-16-5-7-18(8-6-16)24-10-3-4-19(24)25;/h5-9,11,14-15H,3-4,10,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJGBTVSIMRTYLPP-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.96
Rot. Bonds6

About 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703028) has the molecular formula C20H27IN4OS and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703028
Molecular FormulaC20H27IN4OS
Molecular Weight498.43 g/mol
Exact Mass498.10
IUPAC Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H26N4OS.HI/c1-15(17-9-11-26-14-17)12-22-20(21-2)23-13-16-5-7-18(8-6-16)24-10-3-4-19(24)25;/h5-9,11,14-15H,3-4,10,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJGBTVSIMRTYLPP-UHFFFAOYSA-N
XLogP3.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
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

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414125
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703417
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413923
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111247492
N,N-dimethyl-4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111704686
4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111702754

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703028) is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is JGBTVSIMRTYLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS.HI/c1-15(17-9-11-26-14-17)12-22-20(21-2)23-13-16-5-7-18(8-6-16)24-10-3-4-19(24)25;/h5-9,11,14-15H,3-4,10,12-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).