2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C20H29N5O — CID 111954601

IUPAC2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C20H29N5O/c1-16-6-4-5-7-18(16)20(9-12-26-13-10-20)15-23-19(21-2)22-14-17-8-11-24-25(17)3/h4-8,11H,9-10,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyLGHDOCDYDWKROP-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.14
Rot. Bonds5

About 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111954601) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111954601
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C20H29N5O/c1-16-6-4-5-7-18(16)20(9-12-26-13-10-20)15-23-19(21-2)22-14-17-8-11-24-25(17)3/h4-8,11H,9-10,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyLGHDOCDYDWKROP-UHFFFAOYSA-N
XLogP2.14
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.14
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

2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394339
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534641
1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956516
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111954601) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is LGHDOCDYDWKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-16-6-4-5-7-18(16)20(9-12-26-13-10-20)15-23-19(21-2)22-14-17-8-11-24-25(17)3/h4-8,11H,9-10,12-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111954601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).