2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C21H29IN4O2 — CID 111803748

IUPAC2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-27-20-5-3-2-4-19(20)24-21(22)23-14-16-6-8-17(9-7-16)15-25-12-10-18(26)11-13-25;/h2-9,18,26H,10-15H2,1H3,(H3,22,23,24);1H
InChIKeyWIMDMJWSINPPAO-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.20
Rot. Bonds6

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

2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111803748) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111803748
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-27-20-5-3-2-4-19(20)24-21(22)23-14-16-6-8-17(9-7-16)15-25-12-10-18(26)11-13-25;/h2-9,18,26H,10-15H2,1H3,(H3,22,23,24);1H
InChIKeyWIMDMJWSINPPAO-UHFFFAOYSA-N
XLogP3.20
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
1-(2-methoxyphenyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047098
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111803734
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034020
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(2-methoxyphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111803748) is 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1ccc(CN2CCC(O)CC2)cc1.I.
What is the InChIKey of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is WIMDMJWSINPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-27-20-5-3-2-4-19(20)24-21(22)23-14-16-6-8-17(9-7-16)15-25-12-10-18(26)11-13-25;/h2-9,18,26H,10-15H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).