2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide

C18H24IN3O — CID 110924612

IUPAC2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)COc1ccc(C/N=C(\N)Nc2ccccc2)cc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-10-8-15(9-11-17)12-20-18(19)21-16-6-4-3-5-7-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyXCZXYGSCBRROHW-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.27
Rot. Bonds6

About 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide

2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110924612) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
PubChem CID110924612
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)COc1ccc(C/N=C(\N)Nc2ccccc2)cc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-10-8-15(9-11-17)12-20-18(19)21-16-6-4-3-5-7-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyXCZXYGSCBRROHW-UHFFFAOYSA-N
XLogP4.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.27
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-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111076076
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110913273
2-benzyl-1-phenylguanidine
CID 12910062
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide (CID 110924612) is 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide is CC(C)COc1ccc(C/N=C(\N)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is XCZXYGSCBRROHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-10-8-15(9-11-17)12-20-18(19)21-16-6-4-3-5-7-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110924612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).