3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine

C16H20N4 — CID 111023402

IUPAC3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
SMILESCN(C)/C(=N\Cc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H20N4/c1-20(2)16(18-12-14-7-4-3-5-8-14)19-13-15-9-6-10-17-11-15/h3-11H,12-13H2,1-2H3,(H,18,19)
InChIKeyMNASCJAIYHFSMC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.29
Rot. Bonds4

About 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine

3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 111023402) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
PubChem CID111023402
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
SMILESCN(C)/C(=N\Cc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H20N4/c1-20(2)16(18-12-14-7-4-3-5-8-14)19-13-15-9-6-10-17-11-15/h3-11H,12-13H2,1-2H3,(H,18,19)
InChIKeyMNASCJAIYHFSMC-UHFFFAOYSA-N
XLogP2.29
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.29
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'}

Analyze 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine 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-(2-pyridin-3-yloxyethyl)guanidine
CID 111802890
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 111093026
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050341
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine (CID 111023402) is 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine is CN(C)/C(=N\Cc1cccnc1)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is MNASCJAIYHFSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-20(2)16(18-12-14-7-4-3-5-8-14)19-13-15-9-6-10-17-11-15/h3-11H,12-13H2,1-2H3,(H,18,19).
What are the key properties of 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine?
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 268.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111023402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).