2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide

C13H31IN4O — CID 111975296

IUPAC2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)C/N=C(\N)N(CC)CC.I
InChIInChI=1S/C13H30N4O.HI/c1-6-17(7-2)13(14)15-11-12(18-8-3)9-10-16(4)5;/h12H,6-11H2,1-5H3,(H2,14,15);1H
InChIKeyMKLSPBNCVGVJFT-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.62
Rot. Bonds9

About 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide

2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111975296) has the molecular formula C13H31IN4O and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111975296
Molecular FormulaC13H31IN4O
Molecular Weight386.32 g/mol
Exact Mass386.15
IUPAC Name2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide
SMILESCCOC(CCN(C)C)C/N=C(\N)N(CC)CC.I
InChIInChI=1S/C13H30N4O.HI/c1-6-17(7-2)13(14)15-11-12(18-8-3)9-10-16(4)5;/h12H,6-11H2,1-5H3,(H2,14,15);1H
InChIKeyMKLSPBNCVGVJFT-UHFFFAOYSA-N
XLogP1.62
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[4-(dimethylamino)-2-ethoxybutyl]-1-methylguanidine;hydroiodide
CID 110031536
2-[4-(dimethylamino)-2-ethoxybutyl]-1,1,3,3-tetramethylguanidine
CID 111975347
1-cyclopropyl-2-[4-(dimethylamino)-2-ethoxybutyl]guanidine;hydroiodide
CID 111975052
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(4-methoxyphenyl)guanidine
CID 111975353
(2R)-2-ethoxy-N',N'-dimethylbutane-1,4-diamine
CID 95006031
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3,4-dimethylphenyl)guanidine
CID 111975333
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111975360
2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111975291
ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555
1,1-diethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055102
N-butan-2-yl-2-ethoxy-N',N'-dimethylbutane-1,4-diamine
CID 115727472
2-[2-(diethylamino)ethyl]-1,1-diethylguanidine
CID 111022676

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide (CID 111975296) is 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide is CCOC(CCN(C)C)C/N=C(\N)N(CC)CC.I.
What is the InChIKey of 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is MKLSPBNCVGVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O.HI/c1-6-17(7-2)13(14)15-11-12(18-8-3)9-10-16(4)5;/h12H,6-11H2,1-5H3,(H2,14,15);1H.
What are the key properties of 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide?
2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 386.32 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-ethoxybutyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111975296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).