1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

C16H21N3O — CID 111355284

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(C)c1
InChIInChI=1S/C16H21N3O/c1-13-5-3-6-14(11-13)12-19-16(17-2)18-9-8-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyXVRIXSAOKSRIPV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111355284) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111355284
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(C)c1
InChIInChI=1S/C16H21N3O/c1-13-5-3-6-14(11-13)12-19-16(17-2)18-9-8-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19)
InChIKeyXVRIXSAOKSRIPV-UHFFFAOYSA-N
XLogP2.50
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.50
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-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354355
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
N-[3-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111354021
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111353806
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111355106
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941
1-[(3-butoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111356535
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine (CID 111355284) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is C/N=C(\NCCc1ccco1)NCc1cccc(C)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
The InChIKey is XVRIXSAOKSRIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-5-3-6-14(11-13)12-19-16(17-2)18-9-8-15-7-4-10-20-15/h3-7,10-11H,8-9,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 271.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).