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

C17H29N3O2 — CID 111245699

IUPAC2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
SMILESCCN/C(=N/CCc1ccc(OCC)c(OCC)c1)N(C)C
InChIInChI=1S/C17H29N3O2/c1-6-18-17(20(4)5)19-12-11-14-9-10-15(21-7-2)16(13-14)22-8-3/h9-10,13H,6-8,11-12H2,1-5H3,(H,18,19)
InChIKeyBABWDTMFMVPYRK-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.55
Rot. Bonds8

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

2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine (PubChem CID 111245699) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
PubChem CID111245699
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
SMILESCCN/C(=N/CCc1ccc(OCC)c(OCC)c1)N(C)C
InChIInChI=1S/C17H29N3O2/c1-6-18-17(20(4)5)19-12-11-14-9-10-15(21-7-2)16(13-14)22-8-3/h9-10,13H,6-8,11-12H2,1-5H3,(H,18,19)
InChIKeyBABWDTMFMVPYRK-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine
CID 111574965
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111574964
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
CID 111026044
4-acetyl-N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963202
1,2-diethoxy-4-propylbenzene
CID 3995471
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319213
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 75423793
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine (CID 111245699) is 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine is CCN/C(=N/CCc1ccc(OCC)c(OCC)c1)N(C)C.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine?
The InChIKey is BABWDTMFMVPYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-18-17(20(4)5)19-12-11-14-9-10-15(21-7-2)16(13-14)22-8-3/h9-10,13H,6-8,11-12H2,1-5H3,(H,18,19).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine?
2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine is sourced from PubChem (CID 111245699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).