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

C15H24IN3O — CID 111801691

IUPAC2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(O)CCC1.I
InChIInChI=1S/C15H23N3O.HI/c1-18(2)14(17-12-15(19)9-6-10-15)16-11-13-7-4-3-5-8-13;/h3-5,7-8,19H,6,9-12H2,1-2H3,(H,16,17);1H
InChIKeyKCZWHKXMADCKNN-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.23
Rot. Bonds4

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

2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111801691) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111801691
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC1(O)CCC1.I
InChIInChI=1S/C15H23N3O.HI/c1-18(2)14(17-12-15(19)9-6-10-15)16-11-13-7-4-3-5-8-13;/h3-5,7-8,19H,6,9-12H2,1-2H3,(H,16,17);1H
InChIKeyKCZWHKXMADCKNN-UHFFFAOYSA-N
XLogP2.23
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
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-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 110017945
2-benzyl-3-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1,1-dimethylguanidine
CID 122081938
2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
CID 111751785
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
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-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
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
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111801691) is 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCC1(O)CCC1.I.
What is the InChIKey of 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is KCZWHKXMADCKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-18(2)14(17-12-15(19)9-6-10-15)16-11-13-7-4-3-5-8-13;/h3-5,7-8,19H,6,9-12H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111801691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).