1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine

C17H29N3O3 — CID 111241269

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
SMILESCCOCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H29N3O3/c1-6-23-12-10-19-17(18-2)20(3)11-9-14-7-8-15(21-4)16(13-14)22-5/h7-8,13H,6,9-12H2,1-5H3,(H,18,19)
InChIKeyKRMFOBBTFNUNEM-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.79
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine (PubChem CID 111241269) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
PubChem CID111241269
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
SMILESCCOCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H29N3O3/c1-6-23-12-10-19-17(18-2)20(3)11-9-14-7-8-15(21-4)16(13-14)22-5/h7-8,13H,6,9-12H2,1-5H3,(H,18,19)
InChIKeyKRMFOBBTFNUNEM-UHFFFAOYSA-N
XLogP1.79
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111241162
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111241661
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111241822
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111241476
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111241425
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111240991
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine (CID 111241269) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine is CCOCCN/C(=N\C)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine?
The InChIKey is KRMFOBBTFNUNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-23-12-10-19-17(18-2)20(3)11-9-14-7-8-15(21-4)16(13-14)22-5/h7-8,13H,6,9-12H2,1-5H3,(H,18,19).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine has a molecular weight of 323.44 g/mol, XLogP of 1.79, 9 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-(2-ethoxyethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 111241269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).