2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H31IN4O — CID 111620183

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-17-8-10-18(11-9-17)21-19(6-5-15-27-21)16-26-22(23-2)25-14-12-20-7-3-4-13-24-20;/h3-4,7-11,13,19,21H,5-6,12,14-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyABGKVQKMTSJRMW-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.88
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111620183) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111620183
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-17-8-10-18(11-9-17)21-19(6-5-15-27-21)16-26-22(23-2)25-14-12-20-7-3-4-13-24-20;/h3-4,7-11,13,19,21H,5-6,12,14-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyABGKVQKMTSJRMW-UHFFFAOYSA-N
XLogP3.88
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.88
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-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-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111620525
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111620744
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111620404
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111620183) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCC1CCCOC1c1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ABGKVQKMTSJRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-17-8-10-18(11-9-17)21-19(6-5-15-27-21)16-26-22(23-2)25-14-12-20-7-3-4-13-24-20;/h3-4,7-11,13,19,21H,5-6,12,14-16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111620183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).