2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine

C18H23N3O — CID 110953544

IUPAC2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O/c1-3-19-18(20-13-15-7-5-4-6-8-15)21-14-16-9-11-17(22-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyBKSYXCHYFUCOLK-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.95
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine

2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 110953544) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
PubChem CID110953544
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O/c1-3-19-18(20-13-15-7-5-4-6-8-15)21-14-16-9-11-17(22-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H2,19,20,21)
InChIKeyBKSYXCHYFUCOLK-UHFFFAOYSA-N
XLogP2.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111181928
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine (CID 110953544) is 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1)NCc1ccc(OC)cc1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is BKSYXCHYFUCOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-19-18(20-13-15-7-5-4-6-8-15)21-14-16-9-11-17(22-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine?
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 297.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110953544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).