1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide

C23H26IN3O2 — CID 111096254

IUPAC1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(-c3cccc(C)c3)c2)cc1OC.I
InChIInChI=1S/C23H25N3O2.HI/c1-16-6-4-8-18(12-16)19-9-5-7-17(13-19)15-25-23(24)26-20-10-11-21(27-2)22(14-20)28-3;/h4-14H,15H2,1-3H3,(H3,24,25,26);1H
InChIKeyFSUBPYNUZRQIMT-UHFFFAOYSA-N
MW503.38 g/mol
LogP5.22
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111096254) has the molecular formula C23H26IN3O2 and a molecular weight of 503.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111096254
Molecular FormulaC23H26IN3O2
Molecular Weight503.38 g/mol
Exact Mass503.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(-c3cccc(C)c3)c2)cc1OC.I
InChIInChI=1S/C23H25N3O2.HI/c1-16-6-4-8-18(12-16)19-9-5-7-17(13-19)15-25-23(24)26-20-10-11-21(27-2)22(14-20)28-3;/h4-14H,15H2,1-3H3,(H3,24,25,26);1H
InChIKeyFSUBPYNUZRQIMT-UHFFFAOYSA-N
XLogP5.22
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-[(3-cyclohexyloxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111811931
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide (CID 111096254) is 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2cccc(-c3cccc(C)c3)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FSUBPYNUZRQIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.HI/c1-16-6-4-8-18(12-16)19-9-5-7-17(13-19)15-25-23(24)26-20-10-11-21(27-2)22(14-20)28-3;/h4-14H,15H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111096254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).