2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine

C17H20BrN3O — CID 111092792

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H20BrN3O/c1-3-12-4-7-15(8-5-12)21-17(19)20-11-13-10-14(18)6-9-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21)
InChIKeyOQKBAOPIZYITFT-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.95
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine (PubChem CID 111092792) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
PubChem CID111092792
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C17H20BrN3O/c1-3-12-4-7-15(8-5-12)21-17(19)20-11-13-10-14(18)6-9-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21)
InChIKeyOQKBAOPIZYITFT-UHFFFAOYSA-N
XLogP3.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.95
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

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111076957
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
1-(5-bromo-2-methoxyphenyl)-2-ethylguanidine
CID 62380389

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine (CID 111092792) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine is CCc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC)cc1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine?
The InChIKey is OQKBAOPIZYITFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-3-12-4-7-15(8-5-12)21-17(19)20-11-13-10-14(18)6-9-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine has a molecular weight of 362.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111092792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).