1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide

C16H22IN3O — CID 111046375

IUPAC1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc2ccccc12.I
InChIInChI=1S/C16H21N3O.HI/c1-12(11-20-2)19-16(17)18-10-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12H,10-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyZLSHVZFXZKXOEC-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.90
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111046375) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
PubChem CID111046375
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1cccc2ccccc12.I
InChIInChI=1S/C16H21N3O.HI/c1-12(11-20-2)19-16(17)18-10-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12H,10-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyZLSHVZFXZKXOEC-UHFFFAOYSA-N
XLogP2.90
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.90
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

1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
2-(1-benzofuran-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111071410
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111082272
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053110
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111053111
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide (CID 111046375) is 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1cccc2ccccc12.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZLSHVZFXZKXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.HI/c1-12(11-20-2)19-16(17)18-10-14-8-5-7-13-6-3-4-9-15(13)14;/h3-9,12H,10-11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).