1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C14H32IN3O2 — CID 111710006

IUPAC1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C14H31N3O2.HI/c1-7-19-10-8-9-16-13(15-5)17-11-12(18-6)14(2,3)4;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyCNAMAWQHIDHKOF-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.26
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111710006) has the molecular formula C14H32IN3O2 and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111710006
Molecular FormulaC14H32IN3O2
Molecular Weight401.33 g/mol
Exact Mass401.15
IUPAC Name1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C14H31N3O2.HI/c1-7-19-10-8-9-16-13(15-5)17-11-12(18-6)14(2,3)4;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H
InChIKeyCNAMAWQHIDHKOF-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.26
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

1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224966
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(3-ethoxypropyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125195
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111223084

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 111710006) is 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is CNAMAWQHIDHKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2.HI/c1-7-19-10-8-9-16-13(15-5)17-11-12(18-6)14(2,3)4;/h12H,7-11H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 401.33 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111710006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).