2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H32IN3OS — CID 119141464

IUPAC2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOCC1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C19H31N3OS.HI/c1-20-18(21-14-16-7-11-23-12-8-16)22-15-19(9-3-2-4-10-19)17-6-5-13-24-17;/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyXHPYUQFOSDVYHP-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.16
Rot. Bonds5

About 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 119141464) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID119141464
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOCC1)NCC1(c2cccs2)CCCCC1.I
InChIInChI=1S/C19H31N3OS.HI/c1-20-18(21-14-16-7-11-23-12-8-16)22-15-19(9-3-2-4-10-19)17-6-5-13-24-17;/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyXHPYUQFOSDVYHP-UHFFFAOYSA-N
XLogP4.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111637073
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 109386462
2-amino-2-(oxan-4-yl)-N-[(1-thiophen-2-ylcyclohexyl)methyl]acetamide
CID 120794568
3-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111637297
3-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111637439
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637401
2-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119141458
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637307
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637452
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 119141464) is 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCOCC1)NCC1(c2cccs2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is XHPYUQFOSDVYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-20-18(21-14-16-7-11-23-12-8-16)22-15-19(9-3-2-4-10-19)17-6-5-13-24-17;/h5-6,13,16H,2-4,7-12,14-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119141464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).