1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

C14H31IN4O3S — CID 111978899

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NC1CCC(O)CC1.I
InChIInChI=1S/C14H30N4O3S.HI/c1-5-15-13(17-11-6-8-12(19)9-7-11)16-10-14(2,3)18-22(4,20)21;/h11-12,18-19H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyWYJSHAVOUFDORR-UHFFFAOYSA-N
MW462.40 g/mol
LogP0.79
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111978899) has the molecular formula C14H31IN4O3S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111978899
Molecular FormulaC14H31IN4O3S
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NC1CCC(O)CC1.I
InChIInChI=1S/C14H30N4O3S.HI/c1-5-15-13(17-11-6-8-12(19)9-7-11)16-10-14(2,3)18-22(4,20)21;/h11-12,18-19H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyWYJSHAVOUFDORR-UHFFFAOYSA-N
XLogP0.79
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 50.79
H-Bond Donors ≤ 54
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-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780806
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111190416
N-tert-butyl-2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111189663
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189673
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
2-[2-(4-bromophenyl)-2-methylpropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190612
2-(2,2-dimethyl-3-phenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979093
1-cyclohexyl-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine
CID 111634716
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111783031
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110988783

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide (CID 111978899) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is WYJSHAVOUFDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S.HI/c1-5-15-13(17-11-6-8-12(19)9-7-11)16-10-14(2,3)18-22(4,20)21;/h11-12,18-19H,5-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111978899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).