methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide

C13H28IN3O2 — CID 111063886

IUPACmethyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCC(=O)OC.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-4-5-6-7-8-10-15-13(14)16-11-9-12(17)18-2;/h3-11H2,1-2H3,(H3,14,15,16);1H
InChIKeyOIWPJZFRYUYMQB-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.43
Rot. Bonds10

About methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide

methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide (PubChem CID 111063886) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
PubChem CID111063886
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Namemethyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCC(=O)OC.I
InChIInChI=1S/C13H27N3O2.HI/c1-3-4-5-6-7-8-10-15-13(14)16-11-9-12(17)18-2;/h3-11H2,1-2H3,(H3,14,15,16);1H
InChIKeyOIWPJZFRYUYMQB-UHFFFAOYSA-N
XLogP2.43
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.43
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'}

Analyze methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032724
1-ethyl-2-nonylguanidine
CID 111034740
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
N-cyclopentyl-3-[(N'-octylcarbamimidoyl)amino]propanamide
CID 111079277

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide (CID 111063886) is methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide is CCCCCCCC/N=C(\N)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide?
The InChIKey is OIWPJZFRYUYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-3-4-5-6-7-8-10-15-13(14)16-11-9-12(17)18-2;/h3-11H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide?
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide is sourced from PubChem (CID 111063886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).