1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine

C20H27N3O — CID 111636111

IUPAC1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N/C)NCCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O/c1-4-17-9-5-6-10-18(17)15-23-20(21-2)22-13-12-16-8-7-11-19(14-16)24-3/h5-11,14H,4,12-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyWIGSQIXWCGVWHE-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.17
Rot. Bonds7

About 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine

1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111636111) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111636111
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N/C)NCCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O/c1-4-17-9-5-6-10-18(17)15-23-20(21-2)22-13-12-16-8-7-11-19(14-16)24-3/h5-11,14H,4,12-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyWIGSQIXWCGVWHE-UHFFFAOYSA-N
XLogP3.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.17
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-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979499
1-[2-(3-hydroxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 75371532
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine (CID 111636111) is 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine is CCc1ccccc1CN/C(=N/C)NCCc1cccc(OC)c1.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is WIGSQIXWCGVWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-17-9-5-6-10-18(17)15-23-20(21-2)22-13-12-16-8-7-11-19(14-16)24-3/h5-11,14H,4,12-13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine?
1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 325.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111636111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).