2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C12H29IN4O — CID 111096379

IUPAC2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)NC(C)COC.I
InChIInChI=1S/C12H28N4O.HI/c1-6-11(3)16(4)8-7-14-12(13)15-10(2)9-17-5;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyCGWFPLUWPJALPJ-UHFFFAOYSA-N
MW372.30 g/mol
LogP1.27
Rot. Bonds8

About 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111096379) has the molecular formula C12H29IN4O and a molecular weight of 372.30 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111096379
Molecular FormulaC12H29IN4O
Molecular Weight372.30 g/mol
Exact Mass372.14
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)NC(C)COC.I
InChIInChI=1S/C12H28N4O.HI/c1-6-11(3)16(4)8-7-14-12(13)15-10(2)9-17-5;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H
InChIKeyCGWFPLUWPJALPJ-UHFFFAOYSA-N
XLogP1.27
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
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

2-[2-[ethyl(propyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600579
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111096550
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110922455
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-(2-tert-butylsulfinylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111811447
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111076283
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237485
2-(2-tert-butylsulfonylethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111812151
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
CID 111025672
1-amino-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 104882549
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111073312

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111096379) is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCC(C)N(C)CC/N=C(\N)NC(C)COC.I.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is CGWFPLUWPJALPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O.HI/c1-6-11(3)16(4)8-7-14-12(13)15-10(2)9-17-5;/h10-11H,6-9H2,1-5H3,(H3,13,14,15);1H.
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 372.30 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111096379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).