2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

C17H30IN3O2 — CID 111574964

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CCCc1ccc(OC)c(OCC)c1)N(C)C.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-17(20(3)4)19-12-8-9-14-10-11-15(21-5)16(13-14)22-7-2;/h10-11,13H,6-9,12H2,1-5H3,(H,18,19);1H
InChIKeyDPFUBBMSVXMECU-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.17
Rot. Bonds8

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111574964) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111574964
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CCCc1ccc(OC)c(OCC)c1)N(C)C.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-17(20(3)4)19-12-8-9-14-10-11-15(21-5)16(13-14)22-7-2;/h10-11,13H,6-9,12H2,1-5H3,(H,18,19);1H
InChIKeyDPFUBBMSVXMECU-UHFFFAOYSA-N
XLogP3.17
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine
CID 111574965
2-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 111245699
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827808
N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111826088
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111829239
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
1-cyclohexyl-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111575006
2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574738
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (CID 111574964) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/CCCc1ccc(OC)c(OCC)c1)N(C)C.I.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is DPFUBBMSVXMECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-6-18-17(20(3)4)19-12-8-9-14-10-11-15(21-5)16(13-14)22-7-2;/h10-11,13H,6-9,12H2,1-5H3,(H,18,19);1H.
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111574964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).