1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C21H31N7 — CID 111245153

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N7/c1-3-22-20(26-17-19-7-5-18(2)6-8-19)23-11-12-27-13-15-28(16-14-27)21-24-9-4-10-25-21/h4-10H,3,11-17H2,1-2H3,(H2,22,23,26)
InChIKeyNERZFVRTQQGDLK-UHFFFAOYSA-N
MW381.53 g/mol
LogP1.66
Rot. Bonds7

About 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111245153) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111245153
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N7/c1-3-22-20(26-17-19-7-5-18(2)6-8-19)23-11-12-27-13-15-28(16-14-27)21-24-9-4-10-25-21/h4-10H,3,11-17H2,1-2H3,(H2,22,23,26)
InChIKeyNERZFVRTQQGDLK-UHFFFAOYSA-N
XLogP1.66
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111131197
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111233078
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111182162
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111131398
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111182469
1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419958
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111845412
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268262
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952513
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111266580
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523246
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111176394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111245153) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is NERZFVRTQQGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-3-22-20(26-17-19-7-5-18(2)6-8-19)23-11-12-27-13-15-28(16-14-27)21-24-9-4-10-25-21/h4-10H,3,11-17H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 381.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111245153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).