1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C25H37N5O — CID 111797133

IUPAC1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C25H37N5O/c1-5-26-25(27-17-21-10-11-24(29(3)4)16-20(21)2)28-18-22-8-6-7-9-23(22)19-30-12-14-31-15-13-30/h6-11,16H,5,12-15,17-19H2,1-4H3,(H2,26,27,28)
InChIKeyLETUNTJVTQEFQF-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.15
Rot. Bonds8

About 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111797133) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111797133
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C25H37N5O/c1-5-26-25(27-17-21-10-11-24(29(3)4)16-20(21)2)28-18-22-8-6-7-9-23(22)19-30-12-14-31-15-13-30/h6-11,16H,5,12-15,17-19H2,1-4H3,(H2,26,27,28)
InChIKeyLETUNTJVTQEFQF-UHFFFAOYSA-N
XLogP3.15
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797127
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111790405
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 136920718
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111233485
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374388
1-ethyl-3-(1H-indol-2-ylmethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375049
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015751
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111797133) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LETUNTJVTQEFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-5-26-25(27-17-21-10-11-24(29(3)4)16-20(21)2)28-18-22-8-6-7-9-23(22)19-30-12-14-31-15-13-30/h6-11,16H,5,12-15,17-19H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 423.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111797133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).