1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C24H40IN3O3S — CID 109439674

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)NC3CCCC(S(=O)CC)C3)CCOCC2)cc1.I
InChIInChI=1S/C24H39N3O3S.HI/c1-4-30-21-11-9-19(10-12-21)24(13-15-29-16-14-24)18-26-23(25-3)27-20-7-6-8-22(17-20)31(28)5-2;/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHUPRQIRRZRXHQ-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.00
Rot. Bonds8

About 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109439674) has the molecular formula C24H40IN3O3S and a molecular weight of 577.57 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109439674
Molecular FormulaC24H40IN3O3S
Molecular Weight577.57 g/mol
Exact Mass577.18
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)NC3CCCC(S(=O)CC)C3)CCOCC2)cc1.I
InChIInChI=1S/C24H39N3O3S.HI/c1-4-30-21-11-9-19(10-12-21)24(13-15-29-16-14-24)18-26-23(25-3)27-20-7-6-8-22(17-20)31(28)5-2;/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHUPRQIRRZRXHQ-UHFFFAOYSA-N
XLogP4.00
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 54.00
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

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
CID 109436729
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 109439387
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957179
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109439674) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCOc1ccc(C2(CN/C(=N/C)NC3CCCC(S(=O)CC)C3)CCOCC2)cc1.I.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is JHUPRQIRRZRXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S.HI/c1-4-30-21-11-9-19(10-12-21)24(13-15-29-16-14-24)18-26-23(25-3)27-20-7-6-8-22(17-20)31(28)5-2;/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 577.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109439674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).