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

C22H36N4O — CID 111262817

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C22H36N4O/c1-4-26-13-7-9-19(26)16-24-21(23-3)25-17-22(11-14-27-15-12-22)20-10-6-5-8-18(20)2/h5-6,8,10,19H,4,7,9,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyZILSHPJAKMVEQA-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.69
Rot. Bonds6

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111262817) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111262817
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C22H36N4O/c1-4-26-13-7-9-19(26)16-24-21(23-3)25-17-22(11-14-27-15-12-22)20-10-6-5-8-18(20)2/h5-6,8,10,19H,4,7,9,11-17H2,1-3H3,(H2,23,24,25)
InChIKeyZILSHPJAKMVEQA-UHFFFAOYSA-N
XLogP2.69
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.69
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111263003
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111260552
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394339
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111262817) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN1CCCC1CN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is ZILSHPJAKMVEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-4-26-13-7-9-19(26)16-24-21(23-3)25-17-22(11-14-27-15-12-22)20-10-6-5-8-18(20)2/h5-6,8,10,19H,4,7,9,11-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111262817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).