3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

C14H22BrN3O — CID 109496888

IUPAC3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(Br)o1
InChIInChI=1S/C14H22BrN3O/c1-4-5-6-11-18(3)14(16-2)17-10-9-12-7-8-13(15)19-12/h4,7-8H,1,5-6,9-11H2,2-3H3,(H,16,17)
InChIKeyFJNFLYGXGIVVEM-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109496888) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109496888
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(Br)o1
InChIInChI=1S/C14H22BrN3O/c1-4-5-6-11-18(3)14(16-2)17-10-9-12-7-8-13(15)19-12/h4,7-8H,1,5-6,9-11H2,2-3H3,(H,16,17)
InChIKeyFJNFLYGXGIVVEM-UHFFFAOYSA-N
XLogP3.06
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496358
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496534
3-[2-(1H-indol-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496349
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109499112
1,2-dimethyl-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-1-pent-4-enylguanidine
CID 109496304
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109496888) is 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCCc1ccc(Br)o1.
What is the InChIKey of 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is FJNFLYGXGIVVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-5-6-11-18(3)14(16-2)17-10-9-12-7-8-13(15)19-12/h4,7-8H,1,5-6,9-11H2,2-3H3,(H,16,17).
What are the key properties of 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 328.25 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromofuran-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).