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

C26H34IN5O2 — CID 111850609

IUPAC1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C26H33N5O2.HI/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);1H
InChIKeyFCIXBNCWNVIAAJ-UHFFFAOYSA-N
MW575.50 g/mol
LogP3.97
Rot. Bonds8

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

1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111850609) has the molecular formula C26H34IN5O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111850609
Molecular FormulaC26H34IN5O2
Molecular Weight575.50 g/mol
Exact Mass575.18
IUPAC Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C26H33N5O2.HI/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);1H
InChIKeyFCIXBNCWNVIAAJ-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 53.97
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'}, {'alert_name': 'iodine', '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
CID 111850610
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;hydroiodide?
The IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111850609) is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1Cn1cccn1)NCC1(c2ccc(OC)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FCIXBNCWNVIAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.HI/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);1H.
What are the key properties of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 3.97, 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;hydroiodide is sourced from PubChem (CID 111850609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).