2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C18H30IN3OS — CID 111530798

IUPAC2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(C)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N3OS.HI/c1-14-5-8-16(9-6-14)22-12-4-11-20-18(19-2)21-15-7-10-17(13-15)23-3;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyYOHHPCDEBNTLRD-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.83
Rot. Bonds7

About 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530798) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530798
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC Name2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccc(C)cc1)NC1CCC(SC)C1.I
InChIInChI=1S/C18H29N3OS.HI/c1-14-5-8-16(9-6-14)22-12-4-11-20-18(19-2)21-15-7-10-17(13-15)23-3;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyYOHHPCDEBNTLRD-UHFFFAOYSA-N
XLogP3.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
N-[3-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111529880
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530124
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111528139
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530752

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530798) is 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccc(C)cc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is YOHHPCDEBNTLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-14-5-8-16(9-6-14)22-12-4-11-20-18(19-2)21-15-7-10-17(13-15)23-3;/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).