1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H31IN4O — CID 111824004

IUPAC1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2CN2CCC(O)CC2)cc1C.I
InChIInChI=1S/C22H30N4O.HI/c1-16-7-8-20(13-17(16)2)25-22(23)24-14-18-5-3-4-6-19(18)15-26-11-9-21(27)10-12-26;/h3-8,13,21,27H,9-12,14-15H2,1-2H3,(H3,23,24,25);1H
InChIKeyTXPRBIPYFVKXND-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.80
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111824004) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111824004
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2CN2CCC(O)CC2)cc1C.I
InChIInChI=1S/C22H30N4O.HI/c1-16-7-8-20(13-17(16)2)25-22(23)24-14-18-5-3-4-6-19(18)15-26-11-9-21(27)10-12-26;/h3-8,13,21,27H,9-12,14-15H2,1-2H3,(H3,23,24,25);1H
InChIKeyTXPRBIPYFVKXND-UHFFFAOYSA-N
XLogP3.80
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
1-(3-methylphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036631
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111824025
1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(3,4-dimethylphenyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038025
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111824004) is 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccccc2CN2CCC(O)CC2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is TXPRBIPYFVKXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-16-7-8-20(13-17(16)2)25-22(23)24-14-18-5-3-4-6-19(18)15-26-11-9-21(27)10-12-26;/h3-8,13,21,27H,9-12,14-15H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).