2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C18H24IN3 — CID 111046293

IUPAC2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C18H23N3.HI/c1-13(2)16-8-5-9-17(11-16)21-18(19)20-12-15-7-4-6-14(3)10-15;/h4-11,13H,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyHGYDKDHIMGZTJU-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.66
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111046293) has the molecular formula C18H24IN3 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111046293
Molecular FormulaC18H24IN3
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I
InChIInChI=1S/C18H23N3.HI/c1-13(2)16-8-5-9-17(11-16)21-18(19)20-12-15-7-4-6-14(3)10-15;/h4-11,13H,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyHGYDKDHIMGZTJU-UHFFFAOYSA-N
XLogP4.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111813210
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111810463
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111046293) is 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is Cc1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1.I.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is HGYDKDHIMGZTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3.HI/c1-13(2)16-8-5-9-17(11-16)21-18(19)20-12-15-7-4-6-14(3)10-15;/h4-11,13H,12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 409.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).