2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine

C13H22N4O2 — CID 110884502

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
SMILESCOc1ccc(C(CN=C(N)N)N(C)C)cc1OC
InChIInChI=1S/C13H22N4O2/c1-17(2)10(8-16-13(14)15)9-5-6-11(18-3)12(7-9)19-4/h5-7,10H,8H2,1-4H3,(H4,14,15,16)
InChIKeyUBSFDVQFYNFARD-UHFFFAOYSA-N
MW266.35 g/mol
LogP0.58
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine (PubChem CID 110884502) has the molecular formula C13H22N4O2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
PubChem CID110884502
Molecular FormulaC13H22N4O2
Molecular Weight266.35 g/mol
Exact Mass266.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
SMILESCOc1ccc(C(CN=C(N)N)N(C)C)cc1OC
InChIInChI=1S/C13H22N4O2/c1-17(2)10(8-16-13(14)15)9-5-6-11(18-3)12(7-9)19-4/h5-7,10H,8H2,1-4H3,(H4,14,15,16)
InChIKeyUBSFDVQFYNFARD-UHFFFAOYSA-N
XLogP0.58
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 50.58
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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998
2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 62359901
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339021
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010021
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine (CID 110884502) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine is COc1ccc(C(CN=C(N)N)N(C)C)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine?
The InChIKey is UBSFDVQFYNFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-17(2)10(8-16-13(14)15)9-5-6-11(18-3)12(7-9)19-4/h5-7,10H,8H2,1-4H3,(H4,14,15,16).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine has a molecular weight of 266.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine is sourced from PubChem (CID 110884502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).