2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C18H33IN4O — CID 111513535

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NC2CCC(C)CC2)on1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-14(6-2)17-11-16(23-22-17)12-20-18(19-4)21-15-9-7-13(3)8-10-15;/h11,13-15H,5-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyRFTVZMDYRDVRRU-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.44
Rot. Bonds6

About 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111513535) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111513535
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NC2CCC(C)CC2)on1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-14(6-2)17-11-16(23-22-17)12-20-18(19-4)21-15-9-7-13(3)8-10-15;/h11,13-15H,5-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyRFTVZMDYRDVRRU-UHFFFAOYSA-N
XLogP4.44
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.44
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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Launch Full Analysis

Related Compounds

1-cyclohexyl-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493182
1-cyclopropyl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119114659
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674575
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111518954
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675751
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675519
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111513535) is 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NC2CCC(C)CC2)on1.I.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is RFTVZMDYRDVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-14(6-2)17-11-16(23-22-17)12-20-18(19-4)21-15-9-7-13(3)8-10-15;/h11,13-15H,5-10,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).