2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine

C21H29N3O3 — CID 111651676

IUPAC2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCOc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1
InChIInChI=1S/C21H29N3O3/c1-2-25-20-10-4-3-7-17(20)15-23-21(24-16-19-9-6-14-27-19)22-12-11-18-8-5-13-26-18/h3-5,7-8,10,13,19H,2,6,9,11-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyLQPHKDJTOJSVHJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.14
Rot. Bonds9

About 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine

2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111651676) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111651676
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCOc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1
InChIInChI=1S/C21H29N3O3/c1-2-25-20-10-4-3-7-17(20)15-23-21(24-16-19-9-6-14-27-19)22-12-11-18-8-5-13-26-18/h3-5,7-8,10,13,19H,2,6,9,11-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyLQPHKDJTOJSVHJ-UHFFFAOYSA-N
XLogP3.14
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.14
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-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110058857
2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540064
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111577649
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053137
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138453
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051223
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111651676) is 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is CCOc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is LQPHKDJTOJSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-25-20-10-4-3-7-17(20)15-23-21(24-16-19-9-6-14-27-19)22-12-11-18-8-5-13-26-18/h3-5,7-8,10,13,19H,2,6,9,11-12,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111651676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).