1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H33N5O2 — CID 111850610

IUPAC1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C26H33N5O2/c1-27-25(28-18-21-6-3-4-7-22(21)19-31-15-5-14-30-31)29-20-26(12-16-33-17-13-26)23-8-10-24(32-2)11-9-23/h3-11,14-15H,12-13,16-20H2,1-2H3,(H2,27,28,29)
InChIKeyRYIFLEHHWGYUNY-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.35
Rot. Bonds8

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

1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850610) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850610
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C26H33N5O2/c1-27-25(28-18-21-6-3-4-7-22(21)19-31-15-5-14-30-31)29-20-26(12-16-33-17-13-26)23-8-10-24(32-2)11-9-23/h3-11,14-15H,12-13,16-20H2,1-2H3,(H2,27,28,29)
InChIKeyRYIFLEHHWGYUNY-UHFFFAOYSA-N
XLogP3.35
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850609
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850688
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852069
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850610) is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is RYIFLEHHWGYUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-27-25(28-18-21-6-3-4-7-22(21)19-31-15-5-14-30-31)29-20-26(12-16-33-17-13-26)23-8-10-24(32-2)11-9-23/h3-11,14-15H,12-13,16-20H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).