2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C22H39N7O2 — CID 111717902

IUPAC2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O2/c1-5-23-21(24-12-8-19(18(3)4)31-6-2)25-13-9-20(30)28-14-16-29(17-15-28)22-26-10-7-11-27-22/h7,10-11,18-19H,5-6,8-9,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyMVZJUCOWMATXSG-UHFFFAOYSA-N
MW433.60 g/mol
LogP1.52
Rot. Bonds11

About 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111717902) has the molecular formula C22H39N7O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111717902
Molecular FormulaC22H39N7O2
Molecular Weight433.60 g/mol
Exact Mass433.32
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H39N7O2/c1-5-23-21(24-12-8-19(18(3)4)31-6-2)25-13-9-20(30)28-14-16-29(17-15-28)22-26-10-7-11-27-22/h7,10-11,18-19H,5-6,8-9,12-17H2,1-4H3,(H2,23,24,25)
InChIKeyMVZJUCOWMATXSG-UHFFFAOYSA-N
XLogP1.52
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.52
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'}

Analyze 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine with MolForge

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Related Compounds

2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111238806
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111715083
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868396
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111021627
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111649150
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111234543
1-ethyl-3-heptan-2-yl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111194852
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373333

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111717902) is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCC(OCC)C(C)C)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is MVZJUCOWMATXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O2/c1-5-23-21(24-12-8-19(18(3)4)31-6-2)25-13-9-20(30)28-14-16-29(17-15-28)22-26-10-7-11-27-22/h7,10-11,18-19H,5-6,8-9,12-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 433.60 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111717902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).