2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C16H28IN3O — CID 111124896

IUPAC2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(COC(C)C)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)19-16(17-5)18-10-14-6-8-15(9-7-14)11-20-13(3)4;/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyXOQWATXQMGGUTC-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111124896) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111124896
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(COC(C)C)cc1)NC(C)C.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)19-16(17-5)18-10-14-6-8-15(9-7-14)11-20-13(3)4;/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyXOQWATXQMGGUTC-UHFFFAOYSA-N
XLogP3.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.30
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'}

Analyze 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide 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-methyl-1-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110977822
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002584
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899624
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111124896) is 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(COC(C)C)cc1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XOQWATXQMGGUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-12(2)19-16(17-5)18-10-14-6-8-15(9-7-14)11-20-13(3)4;/h6-9,12-13H,10-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111124896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).