2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine

C14H21N3O — CID 122098260

IUPAC2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NC1CC(O)C1
InChIInChI=1S/C14H21N3O/c1-17(2)14(16-12-8-13(18)9-12)15-10-11-6-4-3-5-7-11/h3-7,12-13,18H,8-10H2,1-2H3,(H,15,16)
InChIKeyBWFXBMDKCNABAZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.22
Rot. Bonds3

About 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine

2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine (PubChem CID 122098260) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine
PubChem CID122098260
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NC1CC(O)C1
InChIInChI=1S/C14H21N3O/c1-17(2)14(16-12-8-13(18)9-12)15-10-11-6-4-3-5-7-11/h3-7,12-13,18H,8-10H2,1-2H3,(H,15,16)
InChIKeyBWFXBMDKCNABAZ-UHFFFAOYSA-N
XLogP1.22
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.22
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'}

Analyze 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1,1-dimethyl-3-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine
CID 120662560
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,1-dimethylguanidine
CID 111751785
3-(1-benzylpiperidin-4-yl)-2-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111123648
2-benzyl-3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dimethylguanidine
CID 111096553
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine (CID 122098260) is 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NC1CC(O)C1.
What is the InChIKey of 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine?
The InChIKey is BWFXBMDKCNABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-17(2)14(16-12-8-13(18)9-12)15-10-11-6-4-3-5-7-11/h3-7,12-13,18H,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine?
2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine has a molecular weight of 247.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-hydroxycyclobutyl)-1,1-dimethylguanidine is sourced from PubChem (CID 122098260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).