2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide

C20H29IN4OS — CID 111627151

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-21-20(23-11-6-7-13-26-2)24-15-18-10-12-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-10,12,14H,6-7,11,13,15-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyQKOWUXRSVSXDFM-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.09
Rot. Bonds10

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111627151) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111627151
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C20H28N4OS.HI/c1-21-20(23-11-6-7-13-26-2)24-15-18-10-12-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-10,12,14H,6-7,11,13,15-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyQKOWUXRSVSXDFM-UHFFFAOYSA-N
XLogP4.09
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
tert-butyl N-[3-[[N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886873
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111627151) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1ccnc(OCc2ccccc2)c1.I.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is QKOWUXRSVSXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-21-20(23-11-6-7-13-26-2)24-15-18-10-12-22-19(14-18)25-16-17-8-4-3-5-9-17;/h3-5,8-10,12,14H,6-7,11,13,15-16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111627151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).