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

C22H33N7O — CID 111169830

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C22H33N7O/c1-3-23-21(24-12-9-19-5-7-20(30-2)8-6-19)25-13-14-28-15-17-29(18-16-28)22-26-10-4-11-27-22/h4-8,10-11H,3,9,12-18H2,1-2H3,(H2,23,24,25)
InChIKeyKDHHDTIUTWDIOT-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.40
Rot. Bonds9

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111169830) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID111169830
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccc(OC)cc1
InChIInChI=1S/C22H33N7O/c1-3-23-21(24-12-9-19-5-7-20(30-2)8-6-19)25-13-14-28-15-17-29(18-16-28)22-26-10-4-11-27-22/h4-8,10-11H,3,9,12-18H2,1-2H3,(H2,23,24,25)
InChIKeyKDHHDTIUTWDIOT-UHFFFAOYSA-N
XLogP1.40
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111182162
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111588458
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111182469
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111272680
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111170644
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 136921962
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111124903
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111245153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111169830) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is KDHHDTIUTWDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-23-21(24-12-9-19-5-7-20(30-2)8-6-19)25-13-14-28-15-17-29(18-16-28)22-26-10-4-11-27-22/h4-8,10-11H,3,9,12-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111169830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).