1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C17H22N4O2 — CID 111802498

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(C)nc2)cc1OC
InChIInChI=1S/C17H22N4O2/c1-12-4-5-13(11-20-12)8-9-19-17(18)21-14-6-7-15(22-2)16(10-14)23-3/h4-7,10-11H,8-9H2,1-3H3,(H3,18,19,21)
InChIKeySEDFONWRRMIBSB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.38
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 111802498) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID111802498
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(C)nc2)cc1OC
InChIInChI=1S/C17H22N4O2/c1-12-4-5-13(11-20-12)8-9-19-17(18)21-14-6-7-15(22-2)16(10-14)23-3/h4-7,10-11H,8-9H2,1-3H3,(H3,18,19,21)
InChIKeySEDFONWRRMIBSB-UHFFFAOYSA-N
XLogP2.38
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.38
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

1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817273
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802514
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 111032652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 111802498) is 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2ccc(C)nc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is SEDFONWRRMIBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-4-5-13(11-20-12)8-9-19-17(18)21-14-6-7-15(22-2)16(10-14)23-3/h4-7,10-11H,8-9H2,1-3H3,(H3,18,19,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 314.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 111802498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).