1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C22H31IN4 — CID 110986461

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-24-22(23-2)25-21-12-14-26(15-13-21)17-20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyGQFXLXOGJLTHKI-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.94
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110986461) has the molecular formula C22H31IN4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110986461
Molecular FormulaC22H31IN4
Molecular Weight478.42 g/mol
Exact Mass478.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-24-22(23-2)25-21-12-14-26(15-13-21)17-20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyGQFXLXOGJLTHKI-UHFFFAOYSA-N
XLogP3.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110987155
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110985622
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110985501
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 110986461) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GQFXLXOGJLTHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.HI/c1-18-8-10-19(11-9-18)16-24-22(23-2)25-21-12-14-26(15-13-21)17-20-6-4-3-5-7-20;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110986461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).