1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine

C19H27N3O3 — CID 111241001

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
SMILESCCN/C(=N\Cc1ccco1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-5-20-19(21-14-16-7-6-12-25-16)22(2)11-10-15-8-9-17(23-3)18(13-15)24-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,20,21)
InChIKeyJKWSKOKQNSYYNC-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.94
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine (PubChem CID 111241001) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
PubChem CID111241001
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
SMILESCCN/C(=N\Cc1ccco1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27N3O3/c1-5-20-19(21-14-16-7-6-12-25-16)22(2)11-10-15-8-9-17(23-3)18(13-15)24-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,20,21)
InChIKeyJKWSKOKQNSYYNC-UHFFFAOYSA-N
XLogP2.94
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111241693
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937597
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111241741
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111241383
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
CID 111241599
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111241421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine (CID 111241001) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine is CCN/C(=N\Cc1ccco1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine?
The InChIKey is JKWSKOKQNSYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-5-20-19(21-14-16-7-6-12-25-16)22(2)11-10-15-8-9-17(23-3)18(13-15)24-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,20,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine has a molecular weight of 345.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine is sourced from PubChem (CID 111241001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).