2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C27H38N4O — CID 111394339

IUPAC2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C27H38N4O/c1-22-7-3-4-8-25(22)27(13-17-32-18-14-27)21-30-26(28-2)29-19-23-9-11-24(12-10-23)20-31-15-5-6-16-31/h3-4,7-12H,5-6,13-21H2,1-2H3,(H2,28,29,30)
InChIKeyPRCRETFOPOOBOW-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.00
Rot. Bonds7

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

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394339) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394339
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C27H38N4O/c1-22-7-3-4-8-25(22)27(13-17-32-18-14-27)21-30-26(28-2)29-19-23-9-11-24(12-10-23)20-31-15-5-6-16-31/h3-4,7-12H,5-6,13-21H2,1-2H3,(H2,28,29,30)
InChIKeyPRCRETFOPOOBOW-UHFFFAOYSA-N
XLogP4.00
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-phenyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394316
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797561
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111787461
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
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-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954601
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394339) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PRCRETFOPOOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-22-7-3-4-8-25(22)27(13-17-32-18-14-27)21-30-26(28-2)29-19-23-9-11-24(12-10-23)20-31-15-5-6-16-31/h3-4,7-12H,5-6,13-21H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 434.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).