methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C12H26IN3O2 — CID 111890872

IUPACmethyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCC(CC)CN/C(=N/C)NCCC(=O)OC.I
InChIInChI=1S/C12H25N3O2.HI/c1-5-10(6-2)9-15-12(13-3)14-8-7-11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyKAGUIPHYRBTOMH-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.77
Rot. Bonds7

About methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111890872) has the molecular formula C12H26IN3O2 and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111890872
Molecular FormulaC12H26IN3O2
Molecular Weight371.26 g/mol
Exact Mass371.11
IUPAC Namemethyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCC(CC)CN/C(=N/C)NCCC(=O)OC.I
InChIInChI=1S/C12H25N3O2.HI/c1-5-10(6-2)9-15-12(13-3)14-8-7-11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyKAGUIPHYRBTOMH-UHFFFAOYSA-N
XLogP1.77
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.77
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

3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111356963
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111891019
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-(2-ethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111891254
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
1-(2-ethylbutyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111986944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111890872) is methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is CCC(CC)CN/C(=N/C)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is KAGUIPHYRBTOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.HI/c1-5-10(6-2)9-15-12(13-3)14-8-7-11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 371.26 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111890872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).