1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide

C18H26IN3O — CID 110967071

IUPAC1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2cc(OC)ccc2c1)NC(C)(C)C.I
InChIInChI=1S/C18H25N3O.HI/c1-18(2,3)21-17(19-4)20-12-13-6-7-15-11-16(22-5)9-8-14(15)10-13;/h6-11H,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyDOASAVVVCLCCQS-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.93
Rot. Bonds3

About 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110967071) has the molecular formula C18H26IN3O and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110967071
Molecular FormulaC18H26IN3O
Molecular Weight427.33 g/mol
Exact Mass427.11
IUPAC Name1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2cc(OC)ccc2c1)NC(C)(C)C.I
InChIInChI=1S/C18H25N3O.HI/c1-18(2,3)21-17(19-4)20-12-13-6-7-15-11-16(22-5)9-8-14(15)10-13;/h6-11H,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyDOASAVVVCLCCQS-UHFFFAOYSA-N
XLogP3.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.93
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-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611206
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345117
1-(4-ethoxybutyl)-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946102
1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110967053
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416275
1-tert-butyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 110965061
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 110967071) is 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2cc(OC)ccc2c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DOASAVVVCLCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O.HI/c1-18(2,3)21-17(19-4)20-12-13-6-7-15-11-16(22-5)9-8-14(15)10-13;/h6-11H,12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110967071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).