2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide

C20H26ClIN4 — CID 111456572

IUPAC2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide
SMILESCN1CCCC(C/N=C(\N)Nc2ccccc2)C1c1cccc(Cl)c1.I
InChIInChI=1S/C20H25ClN4.HI/c1-25-12-6-8-16(19(25)15-7-5-9-17(21)13-15)14-23-20(22)24-18-10-3-2-4-11-18;/h2-5,7,9-11,13,16,19H,6,8,12,14H2,1H3,(H3,22,23,24);1H
InChIKeyOPGOSVHIBOBXET-UHFFFAOYSA-N
MW484.81 g/mol
LogP4.77
Rot. Bonds4

About 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide (PubChem CID 111456572) has the molecular formula C20H26ClIN4 and a molecular weight of 484.81 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide
PubChem CID111456572
Molecular FormulaC20H26ClIN4
Molecular Weight484.81 g/mol
Exact Mass484.09
IUPAC Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide
SMILESCN1CCCC(C/N=C(\N)Nc2ccccc2)C1c1cccc(Cl)c1.I
InChIInChI=1S/C20H25ClN4.HI/c1-25-12-6-8-16(19(25)15-7-5-9-17(21)13-15)14-23-20(22)24-18-10-3-2-4-11-18;/h2-5,7,9-11,13,16,19H,6,8,12,14H2,1H3,(H3,22,23,24);1H
InChIKeyOPGOSVHIBOBXET-UHFFFAOYSA-N
XLogP4.77
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.81
LogP ≤ 54.77
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

N'-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111818173
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111772022
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111818153
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111814512
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111637738
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide (CID 111456572) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide is CN1CCCC(C/N=C(\N)Nc2ccccc2)C1c1cccc(Cl)c1.I.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is OPGOSVHIBOBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4.HI/c1-25-12-6-8-16(19(25)15-7-5-9-17(21)13-15)14-23-20(22)24-18-10-3-2-4-11-18;/h2-5,7,9-11,13,16,19H,6,8,12,14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide?
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 484.81 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111456572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).