1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine

C17H29N5 — CID 111057172

IUPAC1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
SMILESCCN1CCN(CC/N=C(\N)Nc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H29N5/c1-4-21-7-9-22(10-8-21)6-5-19-17(18)20-16-12-14(2)11-15(3)13-16/h11-13H,4-10H2,1-3H3,(H3,18,19,20)
InChIKeyXSSWPUYEQIPERS-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.67
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine

1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111057172) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
PubChem CID111057172
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
SMILESCCN1CCN(CC/N=C(\N)Nc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H29N5/c1-4-21-7-9-22(10-8-21)6-5-19-17(18)20-16-12-14(2)11-15(3)13-16/h11-13H,4-10H2,1-3H3,(H3,18,19,20)
InChIKeyXSSWPUYEQIPERS-UHFFFAOYSA-N
XLogP1.67
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.67
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

2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057218
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056835
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
1-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095
1-(3,5-dimethylphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine (CID 111057172) is 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine is CCN1CCN(CC/N=C(\N)Nc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is XSSWPUYEQIPERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-4-21-7-9-22(10-8-21)6-5-19-17(18)20-16-12-14(2)11-15(3)13-16/h11-13H,4-10H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine?
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111057172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).