1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide

C18H24IN3O — CID 111086920

IUPAC1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1Oc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-18(2,3)21-17(19)20-13-14-9-7-8-12-16(14)22-15-10-5-4-6-11-15;/h4-12H,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyQQKHFSBVXQKJIT-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.30
Rot. Bonds4

About 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111086920) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111086920
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccccc1Oc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-18(2,3)21-17(19)20-13-14-9-7-8-12-16(14)22-15-10-5-4-6-11-15;/h4-12H,13H2,1-3H3,(H3,19,20,21);1H
InChIKeyQQKHFSBVXQKJIT-UHFFFAOYSA-N
XLogP4.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.30
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'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192
1,3-diethyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110926160
1-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
1-tert-butyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033230
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide (CID 111086920) is 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1ccccc1Oc1ccccc1.I.
What is the InChIKey of 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QQKHFSBVXQKJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-18(2,3)21-17(19)20-13-14-9-7-8-12-16(14)22-15-10-5-4-6-11-15;/h4-12H,13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111086920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).