1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H33N5O — CID 111850688

IUPAC1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H33N5O/c1-2-27-25(28-19-22-9-6-7-10-23(22)20-31-16-8-15-30-31)29-21-26(13-17-32-18-14-26)24-11-4-3-5-12-24/h3-12,15-16H,2,13-14,17-21H2,1H3,(H2,27,28,29)
InChIKeyDGGTWTYHIRVLLP-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.73
Rot. Bonds8

About 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850688) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850688
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H33N5O/c1-2-27-25(28-19-22-9-6-7-10-23(22)20-31-16-8-15-30-31)29-21-26(13-17-32-18-14-26)24-11-4-3-5-12-24/h3-12,15-16H,2,13-14,17-21H2,1H3,(H2,27,28,29)
InChIKeyDGGTWTYHIRVLLP-UHFFFAOYSA-N
XLogP3.73
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.73
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-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850609
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850610
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851311
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111667774
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850688) is 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DGGTWTYHIRVLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-2-27-25(28-19-22-9-6-7-10-23(22)20-31-16-8-15-30-31)29-21-26(13-17-32-18-14-26)24-11-4-3-5-12-24/h3-12,15-16H,2,13-14,17-21H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).