1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine

C20H27N5 — CID 111048752

IUPAC1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1
InChIInChI=1S/C20H27N5/c1-15-3-6-18(7-4-15)24-20(21)23-14-17-5-8-19(22-13-17)25-11-9-16(2)10-12-25/h3-8,13,16H,9-12,14H2,1-2H3,(H3,21,23,24)
InChIKeyQHLFFHOELMADGS-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine

1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111048752) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111048752
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1
InChIInChI=1S/C20H27N5/c1-15-3-6-18(7-4-15)24-20(21)23-14-17-5-8-19(22-13-17)25-11-9-16(2)10-12-25/h3-8,13,16H,9-12,14H2,1-2H3,(H3,21,23,24)
InChIKeyQHLFFHOELMADGS-UHFFFAOYSA-N
XLogP3.55
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048742
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048775
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111048778
2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1-propylguanidine
CID 111048732
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
1-hexyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048746
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111052827
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111049173
1-(3,5-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049272
1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049280
N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920159

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111048752) is 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is QHLFFHOELMADGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-15-3-6-18(7-4-15)24-20(21)23-14-17-5-8-19(22-13-17)25-11-9-16(2)10-12-25/h3-8,13,16H,9-12,14H2,1-2H3,(H3,21,23,24).
What are the key properties of 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111048752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).