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

C21H29N5 — CID 111048742

IUPAC1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1C
InChIInChI=1S/C21H29N5/c1-15-8-10-26(11-9-15)20-7-5-18(13-23-20)14-24-21(22)25-19-6-4-16(2)17(3)12-19/h4-7,12-13,15H,8-11,14H2,1-3H3,(H3,22,24,25)
InChIKeyGZSHBMIZWQFZNP-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.86
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111048742) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111048742
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1C
InChIInChI=1S/C21H29N5/c1-15-8-10-26(11-9-15)20-7-5-18(13-23-20)14-24-21(22)25-19-6-4-16(2)17(3)12-19/h4-7,12-13,15H,8-11,14H2,1-3H3,(H3,22,24,25)
InChIKeyGZSHBMIZWQFZNP-UHFFFAOYSA-N
XLogP3.86
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.86
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-(4-methylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048752
1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048775
1-(3,4-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049280
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-hexyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048746
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
1-(3,5-dimethylphenyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111049272
1-(3,4-dimethylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804450

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111048742) is 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)nc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is GZSHBMIZWQFZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-15-8-10-26(11-9-15)20-7-5-18(13-23-20)14-24-21(22)25-19-6-4-16(2)17(3)12-19/h4-7,12-13,15H,8-11,14H2,1-3H3,(H3,22,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111048742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).