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

C21H30N6 — CID 111086963

IUPAC1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCN(c2cc(C/N=C(\N)Nc3ccc(C)c(C)c3)ccn2)CC1
InChIInChI=1S/C21H30N6/c1-4-26-9-11-27(12-10-26)20-14-18(7-8-23-20)15-24-21(22)25-19-6-5-16(2)17(3)13-19/h5-8,13-14H,4,9-12,15H2,1-3H3,(H3,22,24,25)
InChIKeyFRUJOXQJFHXLMY-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.77
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111086963) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111086963
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCN(c2cc(C/N=C(\N)Nc3ccc(C)c(C)c3)ccn2)CC1
InChIInChI=1S/C21H30N6/c1-4-26-9-11-27(12-10-26)20-14-18(7-8-23-20)15-24-21(22)25-19-6-5-16(2)17(3)13-19/h5-8,13-14H,4,9-12,15H2,1-3H3,(H3,22,24,25)
InChIKeyFRUJOXQJFHXLMY-UHFFFAOYSA-N
XLogP2.77
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111087003
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-hexylguanidine
CID 111086967
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
CID 111086960
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
CID 111061843

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111086963) is 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN1CCN(c2cc(C/N=C(\N)Nc3ccc(C)c(C)c3)ccn2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is FRUJOXQJFHXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-4-26-9-11-27(12-10-26)20-14-18(7-8-23-20)15-24-21(22)25-19-6-5-16(2)17(3)13-19/h5-8,13-14H,4,9-12,15H2,1-3H3,(H3,22,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111086963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).