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

C21H31N5O — CID 109404443

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-10-8-12-20(25-18)26(4)5)23-14-17(3)27-19-11-7-9-16(2)13-19/h7-13,17H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyVILKGERQPPFJJR-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.98
Rot. Bonds8

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 109404443) 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-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID109404443
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-10-8-12-20(25-18)26(4)5)23-14-17(3)27-19-11-7-9-16(2)13-19/h7-13,17H,6,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyVILKGERQPPFJJR-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-(2-methylphenoxy)propyl]guanidine
CID 109404453
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
4-[[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111685392
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
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-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685950
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine (CID 109404443) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is VILKGERQPPFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-22-21(24-15-18-10-8-12-20(25-18)26(4)5)23-14-17(3)27-19-11-7-9-16(2)13-19/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-(3-methylphenoxy)propyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-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-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 109404443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).