1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

C15H21BrFN3 — CID 111868450

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H21BrFN3/c1-2-18-15(20-10-12-3-4-12)19-8-7-11-5-6-14(17)13(16)9-11/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyVVWJULZEWIZPFH-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine

1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111868450) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111868450
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H21BrFN3/c1-2-18-15(20-10-12-3-4-12)19-8-7-11-5-6-14(17)13(16)9-11/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,19,20)
InChIKeyVVWJULZEWIZPFH-UHFFFAOYSA-N
XLogP3.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111395721
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707041
methyl 4-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111867519
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111229917
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146954
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672087
3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633933

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine (CID 111868450) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is VVWJULZEWIZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-2-18-15(20-10-12-3-4-12)19-8-7-11-5-6-14(17)13(16)9-11/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 342.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111868450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).