1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

C24H28N4O2 — CID 111281303

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C24H28N4O2/c1-25-24(27(2)18-21-8-4-5-9-22(21)30-3)26-16-19-11-13-20(14-12-19)17-28-15-7-6-10-23(28)29/h4-15H,16-18H2,1-3H3,(H,25,26)
InChIKeyLVCCXDUFSFGRAF-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.11
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (PubChem CID 111281303) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
PubChem CID111281303
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C24H28N4O2/c1-25-24(27(2)18-21-8-4-5-9-22(21)30-3)26-16-19-11-13-20(14-12-19)17-28-15-7-6-10-23(28)29/h4-15H,16-18H2,1-3H3,(H,25,26)
InChIKeyLVCCXDUFSFGRAF-UHFFFAOYSA-N
XLogP3.11
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282347
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
4-(2-methoxyphenyl)-N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111132701
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111388573
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111282237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine (CID 111281303) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccc(Cn2ccccc2=O)cc1)N(C)Cc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
The InChIKey is LVCCXDUFSFGRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-25-24(27(2)18-21-8-4-5-9-22(21)30-3)26-16-19-11-13-20(14-12-19)17-28-15-7-6-10-23(28)29/h4-15H,16-18H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine has a molecular weight of 404.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111281303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).