1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C21H31IN4OS — CID 109422105

IUPAC1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H30N4OS.HI/c1-15-7-9-17(10-8-15)20-18(6-5-11-26-20)12-23-21(22-3)25(4)13-19-14-27-16(2)24-19;/h7-10,14,18,20H,5-6,11-13H2,1-4H3,(H,22,23);1H
InChIKeyZFKVCBIWRZPFNO-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.55
Rot. Bonds5

About 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422105) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422105
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C21H30N4OS.HI/c1-15-7-9-17(10-8-15)20-18(6-5-11-26-20)12-23-21(22-3)25(4)13-19-14-27-16(2)24-19;/h7-10,14,18,20H,5-6,11-13H2,1-4H3,(H,22,23);1H
InChIKeyZFKVCBIWRZPFNO-UHFFFAOYSA-N
XLogP4.55
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109424507
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 109421476
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine
CID 109497344
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421639
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109422201
3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421432
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109403939
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111620505
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422105) is 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCOC1c1ccc(C)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZFKVCBIWRZPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-15-7-9-17(10-8-15)20-18(6-5-11-26-20)12-23-21(22-3)25(4)13-19-14-27-16(2)24-19;/h7-10,14,18,20H,5-6,11-13H2,1-4H3,(H,22,23);1H.
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).