1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H33IN4O2 — CID 111762074

IUPAC1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(26-16-19-7-9-22(29-2)10-8-19)25-15-18-3-5-20(6-4-18)17-27-13-11-21(28)12-14-27;/h3-10,21,28H,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyJMOAHICLDXPADT-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.14
Rot. Bonds7

About 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111762074) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111762074
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(26-16-19-7-9-22(29-2)10-8-19)25-15-18-3-5-20(6-4-18)17-27-13-11-21(28)12-14-27;/h3-10,21,28H,11-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyJMOAHICLDXPADT-UHFFFAOYSA-N
XLogP3.14
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.14
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

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111758533
1-(3-butoxypropyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111763953
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930
1-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897372
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111789171
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250476
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111762074) is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCC(O)CC2)cc1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JMOAHICLDXPADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-24-23(26-16-19-7-9-22(29-2)10-8-19)25-15-18-3-5-20(6-4-18)17-27-13-11-21(28)12-14-27;/h3-10,21,28H,11-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111762074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).