1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C20H29N3O2 — CID 110052228

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C20H29N3O2/c1-15-8-9-16(18(13-15)25-20(2,3)4)14-23-19(21-5)22-11-10-17-7-6-12-24-17/h6-9,12-13H,10-11,14H2,1-5H3,(H2,21,22,23)
InChIKeyJOAKMJQPPHZFDA-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 110052228) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID110052228
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(C)cc1OC(C)(C)C
InChIInChI=1S/C20H29N3O2/c1-15-8-9-16(18(13-15)25-20(2,3)4)14-23-19(21-5)22-11-10-17-7-6-12-24-17/h6-9,12-13H,10-11,14H2,1-5H3,(H2,21,22,23)
InChIKeyJOAKMJQPPHZFDA-UHFFFAOYSA-N
XLogP3.67
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354768
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870
2-methyl-1-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981647
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111353806
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
1-[2-(furan-2-yl)ethyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111355335
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 119141173
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353458
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111838879
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111502433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 110052228) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is C/N=C(\NCCc1ccco1)NCc1ccc(C)cc1OC(C)(C)C.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is JOAKMJQPPHZFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-8-9-16(18(13-15)25-20(2,3)4)14-23-19(21-5)22-11-10-17-7-6-12-24-17/h6-9,12-13H,10-11,14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 343.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 110052228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).