1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine

C22H30N4O — CID 111359004

IUPAC1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1C
InChIInChI=1S/C22H30N4O/c1-3-23-22(25-17-20-7-5-4-6-18(20)2)24-16-19-8-10-21(11-9-19)26-12-14-27-15-13-26/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyWTRMKHNXNLMYDL-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.09
Rot. Bonds6

About 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine

1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111359004) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111359004
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1C
InChIInChI=1S/C22H30N4O/c1-3-23-22(25-17-20-7-5-4-6-18(20)2)24-16-19-8-10-21(11-9-19)26-12-14-27-15-13-26/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyWTRMKHNXNLMYDL-UHFFFAOYSA-N
XLogP3.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111690417
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111892547
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111854424
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111233485
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-pentylguanidine
CID 111128383
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine (CID 111359004) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCc1ccccc1C.
What is the InChIKey of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is WTRMKHNXNLMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-3-23-22(25-17-20-7-5-4-6-18(20)2)24-16-19-8-10-21(11-9-19)26-12-14-27-15-13-26/h4-11H,3,12-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine?
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111359004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).