2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C23H33IN4O — CID 111053542

IUPAC2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CC(C)CC(C)C3)cc2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-17-12-18(2)15-27(14-17)16-20-6-4-19(5-7-20)13-25-23(24)26-21-8-10-22(28-3)11-9-21;/h4-11,17-18H,12-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyFNBAXCHDUOFELM-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.72
Rot. Bonds6

About 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111053542) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111053542
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CC(C)CC(C)C3)cc2)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-17-12-18(2)15-27(14-17)16-20-6-4-19(5-7-20)13-25-23(24)26-21-8-10-22(28-3)11-9-21;/h4-11,17-18H,12-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyFNBAXCHDUOFELM-UHFFFAOYSA-N
XLogP4.72
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.72
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-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111059244
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893240
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111053542) is 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(CN3CC(C)CC(C)C3)cc2)cc1.I.
What is the InChIKey of 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is FNBAXCHDUOFELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-17-12-18(2)15-27(14-17)16-20-6-4-19(5-7-20)13-25-23(24)26-21-8-10-22(28-3)11-9-21;/h4-11,17-18H,12-16H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111053542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).