1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C18H33IN4O2 — CID 109431662

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOC1CC(N/C(=N/C)NCc2nc(C)c(C)o2)C1(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-7-8-9-23-15-10-14(18(15,4)5)22-17(19-6)20-11-16-21-12(2)13(3)24-16;/h14-15H,7-11H2,1-6H3,(H2,19,20,22);1H
InChIKeyXOUYSYWZSDQHSW-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.56
Rot. Bonds7

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109431662) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109431662
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOC1CC(N/C(=N/C)NCc2nc(C)c(C)o2)C1(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-7-8-9-23-15-10-14(18(15,4)5)22-17(19-6)20-11-16-21-12(2)13(3)24-16;/h14-15H,7-11H2,1-6H3,(H2,19,20,22);1H
InChIKeyXOUYSYWZSDQHSW-UHFFFAOYSA-N
XLogP3.56
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 97056006
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756809
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
1-[(4-butylcyclohexyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428534
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109430128
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429498
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109428316
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109431662) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCCCOC1CC(N/C(=N/C)NCc2nc(C)c(C)o2)C1(C)C.I.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XOUYSYWZSDQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-7-8-9-23-15-10-14(18(15,4)5)22-17(19-6)20-11-16-21-12(2)13(3)24-16;/h14-15H,7-11H2,1-6H3,(H2,19,20,22);1H.
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109431662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).