1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C22H28N6O2 — CID 109462440

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H28N6O2/c1-17-24-10-11-28(17)21-9-8-18(15-25-21)16-26-22(23-2)27-19-6-4-7-20(14-19)30-13-5-12-29-3/h4,6-11,14-15H,5,12-13,16H2,1-3H3,(H2,23,26,27)
InChIKeyLQHKKLFXSARREQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.18
Rot. Bonds9

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 109462440) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID109462440
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2C)nc1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H28N6O2/c1-17-24-10-11-28(17)21-9-8-18(15-25-21)16-26-22(23-2)27-19-6-4-7-20(14-19)30-13-5-12-29-3/h4,6-11,14-15H,5,12-13,16H2,1-3H3,(H2,23,26,27)
InChIKeyLQHKKLFXSARREQ-UHFFFAOYSA-N
XLogP3.18
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460484
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461216
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 109461178
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109461866
1-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109461088
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109461765
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461018
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 109462440) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccc(-n2ccnc2C)nc1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is LQHKKLFXSARREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-17-24-10-11-28(17)21-9-8-18(15-25-21)16-26-22(23-2)27-19-6-4-7-20(14-19)30-13-5-12-29-3/h4,6-11,14-15H,5,12-13,16H2,1-3H3,(H2,23,26,27).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 408.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 109462440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).