1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine

C18H27N5O — CID 111686902

IUPAC1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H27N5O/c1-5-19-18(21-11-16-12-22-23(4)13-16)20-10-15(3)24-17-9-7-6-8-14(17)2/h6-9,12-13,15H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyHFUCLZYBPMQZEN-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.25
Rot. Bonds7

About 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111686902) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111686902
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H27N5O/c1-5-19-18(21-11-16-12-22-23(4)13-16)20-10-15(3)24-17-9-7-6-8-14(17)2/h6-9,12-13,15H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyHFUCLZYBPMQZEN-UHFFFAOYSA-N
XLogP2.25
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methylphenoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111686584
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686746
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111686791
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111322967

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111686902) is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(C)c1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is HFUCLZYBPMQZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-5-19-18(21-11-16-12-22-23(4)13-16)20-10-15(3)24-17-9-7-6-8-14(17)2/h6-9,12-13,15H,5,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).