1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C16H27N3O — CID 111000593

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)13(3)19-16(17-4)18-10-14-7-6-8-15(9-14)11-20-5/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyJSDFHELVZINAFM-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.54
Rot. Bonds6

About 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000593) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000593
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)C(C)C
InChIInChI=1S/C16H27N3O/c1-12(2)13(3)19-16(17-4)18-10-14-7-6-8-15(9-14)11-20-5/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyJSDFHELVZINAFM-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.54
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 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)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

1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
2-methyl-1-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001765
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-(2-ethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111891847
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
1-[[3-(methoxymethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605662
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125270

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111000593) is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1cccc(COC)c1)NC(C)C(C)C.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is JSDFHELVZINAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)13(3)19-16(17-4)18-10-14-7-6-8-15(9-14)11-20-5/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).