2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

C20H23BrN4O2 — CID 111753957

IUPAC2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCc1noc(C)c1CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C20H23BrN4O2/c1-14-19(15(2)27-25-14)13-24-20(22-10-9-18-4-3-11-26-18)23-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyVRWGPQGQYOLVAX-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.13
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine

2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111753957) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111753957
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCc1noc(C)c1CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1
InChIInChI=1S/C20H23BrN4O2/c1-14-19(15(2)27-25-14)13-24-20(22-10-9-18-4-3-11-26-18)23-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyVRWGPQGQYOLVAX-UHFFFAOYSA-N
XLogP4.13
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751497
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111356313
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111753522
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxybutyl)guanidine
CID 110051432
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547815
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (CID 111753957) is 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is Cc1noc(C)c1CN/C(=N/Cc1ccc(Br)cc1)NCCc1ccco1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is VRWGPQGQYOLVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-14-19(15(2)27-25-14)13-24-20(22-10-9-18-4-3-11-26-18)23-12-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 431.33 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111753957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).