1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine

C18H26N4O — CID 111967833

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCc1ccn(C)c1
InChIInChI=1S/C18H26N4O/c1-14-5-6-17(23-4)16(11-14)7-9-20-18(19-2)21-12-15-8-10-22(3)13-15/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H2,19,20,21)
InChIKeyIWYFVPJGQZURTM-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.25
Rot. Bonds6

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111967833) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111967833
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCc1ccn(C)c1
InChIInChI=1S/C18H26N4O/c1-14-5-6-17(23-4)16(11-14)7-9-20-18(19-2)21-12-15-8-10-22(3)13-15/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H2,19,20,21)
InChIKeyIWYFVPJGQZURTM-UHFFFAOYSA-N
XLogP2.25
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111388562
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
methyl 4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162367
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389332
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111389661
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360792
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111388573
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111034986
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111389091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111967833) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine is C/N=C(/NCCc1cc(C)ccc1OC)NCc1ccn(C)c1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is IWYFVPJGQZURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-14-5-6-17(23-4)16(11-14)7-9-20-18(19-2)21-12-15-8-10-22(3)13-15/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 314.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111967833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).