2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide

C16H26IN3O — CID 110017945

IUPAC2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOC1(CN/C(=N/Cc2ccccc2)N(C)C)CCC1.I
InChIInChI=1S/C16H25N3O.HI/c1-19(2)15(17-12-14-8-5-4-6-9-14)18-13-16(20-3)10-7-11-16;/h4-6,8-9H,7,10-13H2,1-3H3,(H,17,18);1H
InChIKeyGFIDTDORIVXVFK-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.88
Rot. Bonds5

About 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 110017945) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID110017945
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOC1(CN/C(=N/Cc2ccccc2)N(C)C)CCC1.I
InChIInChI=1S/C16H25N3O.HI/c1-19(2)15(17-12-14-8-5-4-6-9-14)18-13-16(20-3)10-7-11-16;/h4-6,8-9H,7,10-13H2,1-3H3,(H,17,18);1H
InChIKeyGFIDTDORIVXVFK-UHFFFAOYSA-N
XLogP2.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691
2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
CID 111751785
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
CID 122081938
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 110017945) is 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide is COC1(CN/C(=N/Cc2ccccc2)N(C)C)CCC1.I.
What is the InChIKey of 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is GFIDTDORIVXVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-19(2)15(17-12-14-8-5-4-6-9-14)18-13-16(20-3)10-7-11-16;/h4-6,8-9H,7,10-13H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110017945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).