2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C21H35IN4O2S — CID 111686135

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-17-5-4-6-19(13-17)27-18(2)14-23-20(22-3)24-15-21(7-12-28-16-21)25-8-10-26-11-9-25;/h4-6,13,18H,7-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUVBJHNRHXGQDOB-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.75
Rot. Bonds7

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

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111686135) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111686135
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-17-5-4-6-19(13-17)27-18(2)14-23-20(22-3)24-15-21(7-12-28-16-21)25-8-10-26-11-9-25;/h4-6,13,18H,7-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUVBJHNRHXGQDOB-UHFFFAOYSA-N
XLogP2.75
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109475826
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111680162
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571579
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111591222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111686135) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC(C)Oc1cccc(C)c1)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UVBJHNRHXGQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-17-5-4-6-19(13-17)27-18(2)14-23-20(22-3)24-15-21(7-12-28-16-21)25-8-10-26-11-9-25;/h4-6,13,18H,7-12,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111686135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).