2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine

C21H31N5O — CID 109404453

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-11-9-13-20(25-18)26(4)5)23-14-17(3)27-19-12-8-7-10-16(19)2/h7-13,17H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyJNUTVXFHXCDXON-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.98
Rot. Bonds8

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine (PubChem CID 109404453) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
PubChem CID109404453
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-11-9-13-20(25-18)26(4)5)23-14-17(3)27-19-12-8-7-10-16(19)2/h7-13,17H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyJNUTVXFHXCDXON-UHFFFAOYSA-N
XLogP2.98
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.98
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-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 109404443
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111683168
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686328
1-butan-2-yl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109400599
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111678490
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 109403812
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111684529
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine (CID 109404453) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine?
The InChIKey is JNUTVXFHXCDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-22-21(24-15-18-11-9-13-20(25-18)26(4)5)23-14-17(3)27-19-12-8-7-10-16(19)2/h7-13,17H,6,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 109404453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).