2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine

C18H27N5 — CID 111649132

IUPAC2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cc(C)cc(C)c1)NCCn1cccn1
InChIInChI=1S/C18H27N5/c1-4-19-18(21-9-11-23-10-5-7-22-23)20-8-6-17-13-15(2)12-16(3)14-17/h5,7,10,12-14H,4,6,8-9,11H2,1-3H3,(H2,19,20,21)
InChIKeyUGBHBBCIPUSYBL-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine

2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111649132) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111649132
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCc1cc(C)cc(C)c1)NCCn1cccn1
InChIInChI=1S/C18H27N5/c1-4-19-18(21-9-11-23-10-5-7-22-23)20-8-6-17-13-15(2)12-16(3)14-17/h5,7,10,12-14H,4,6,8-9,11H2,1-3H3,(H2,19,20,21)
InChIKeyUGBHBBCIPUSYBL-UHFFFAOYSA-N
XLogP2.30
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.30
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-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111361112
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905588
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111277855
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111692631
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111277854
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine (CID 111649132) is 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine is CCN/C(=N\CCc1cc(C)cc(C)c1)NCCn1cccn1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is UGBHBBCIPUSYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-19-18(21-9-11-23-10-5-7-22-23)20-8-6-17-13-15(2)12-16(3)14-17/h5,7,10,12-14H,4,6,8-9,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine?
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111649132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).