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

C21H29N3O2 — CID 110051520

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCc1cccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)c1
InChIInChI=1S/C21H29N3O2/c1-17-6-4-7-18(14-17)15-23-21(22-11-10-19-9-5-13-25-19)24-16-20-8-2-3-12-26-20/h4-7,9,13-14,20H,2-3,8,10-12,15-16H2,1H3,(H2,22,23,24)
InChIKeyLLZKSPMNLSUUEQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.44
Rot. Bonds7

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

1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine (PubChem CID 110051520) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
PubChem CID110051520
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCc1cccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)c1
InChIInChI=1S/C21H29N3O2/c1-17-6-4-7-18(14-17)15-23-21(22-11-10-19-9-5-13-25-19)24-16-20-8-2-3-12-26-20/h4-7,9,13-14,20H,2-3,8,10-12,15-16H2,1H3,(H2,22,23,24)
InChIKeyLLZKSPMNLSUUEQ-UHFFFAOYSA-N
XLogP3.44
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.44
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
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
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 110051530
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051223
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
CID 110051032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine (CID 110051520) is 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine is Cc1cccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine?
The InChIKey is LLZKSPMNLSUUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17-6-4-7-18(14-17)15-23-21(22-11-10-19-9-5-13-25-19)24-16-20-8-2-3-12-26-20/h4-7,9,13-14,20H,2-3,8,10-12,15-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.44, 7 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-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110051520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).