1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C22H33N5O2 — CID 111667774

IUPAC1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOC1CCOCC1
InChIInChI=1S/C22H33N5O2/c1-2-23-22(24-11-6-14-29-21-9-15-28-16-10-21)25-17-19-7-3-4-8-20(19)18-27-13-5-12-26-27/h3-5,7-8,12-13,21H,2,6,9-11,14-18H2,1H3,(H2,23,24,25)
InChIKeyPUGDAQOCKRWCFV-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.57
Rot. Bonds10

About 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111667774) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111667774
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOC1CCOCC1
InChIInChI=1S/C22H33N5O2/c1-2-23-22(24-11-6-14-29-21-9-15-28-16-10-21)25-17-19-7-3-4-8-20(19)18-27-13-5-12-26-27/h3-5,7-8,12-13,21H,2,6,9-11,14-18H2,1H3,(H2,23,24,25)
InChIKeyPUGDAQOCKRWCFV-UHFFFAOYSA-N
XLogP2.57
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111390541
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667681
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111667774) is 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOC1CCOCC1.
What is the InChIKey of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PUGDAQOCKRWCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-2-23-22(24-11-6-14-29-21-9-15-28-16-10-21)25-17-19-7-3-4-8-20(19)18-27-13-5-12-26-27/h3-5,7-8,12-13,21H,2,6,9-11,14-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111667774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).