1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C17H38IN3O2 — CID 111709900

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCOCC(C)C.I
InChIInChI=1S/C17H37N3O2.HI/c1-8-18-16(19-10-9-11-22-13-14(2)3)20-12-15(21-7)17(4,5)6;/h14-15H,8-13H2,1-7H3,(H2,18,19,20);1H
InChIKeyFEAGMZCDILVNSN-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.28
Rot. Bonds10

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111709900) has the molecular formula C17H38IN3O2 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111709900
Molecular FormulaC17H38IN3O2
Molecular Weight443.41 g/mol
Exact Mass443.20
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCOCC(C)C.I
InChIInChI=1S/C17H37N3O2.HI/c1-8-18-16(19-10-9-11-22-13-14(2)3)20-12-15(21-7)17(4,5)6;/h14-15H,8-13H2,1-7H3,(H2,18,19,20);1H
InChIKeyFEAGMZCDILVNSN-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111709932
3-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111400881
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402444
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111709664
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111709949
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401416

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111709900) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCCOCC(C)C.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is FEAGMZCDILVNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2.HI/c1-8-18-16(19-10-9-11-22-13-14(2)3)20-12-15(21-7)17(4,5)6;/h14-15H,8-13H2,1-7H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 443.41 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111709900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).