2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C20H29IN4OS — CID 111932629

IUPAC2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-16-24-18(14-26-16)8-11-22-19(21-2)23-15-20(9-12-25-13-10-20)17-6-4-3-5-7-17;/h3-7,14H,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyQOKNHCXFMLSDRU-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.53
Rot. Bonds6

About 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111932629) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111932629
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-16-24-18(14-26-16)8-11-22-19(21-2)23-15-20(9-12-25-13-10-20)17-6-4-3-5-7-17;/h3-7,14H,8-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyQOKNHCXFMLSDRU-UHFFFAOYSA-N
XLogP3.53
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111934836
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687940
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557255
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934139
2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111942710
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109470132
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856126
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111855612
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111932629) is 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCC1(c2ccccc2)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QOKNHCXFMLSDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-16-24-18(14-26-16)8-11-22-19(21-2)23-15-20(9-12-25-13-10-20)17-6-4-3-5-7-17;/h3-7,14H,8-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111932629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).