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

C15H30IN3O3 — CID 111575968

IUPACmethyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC.I
InChIInChI=1S/C15H29N3O3.HI/c1-16-15(17-10-9-14(19)20-2)18-11-12-21-13-7-5-3-4-6-8-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyFGBDALKWOWTOQT-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.07
Rot. Bonds7

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

methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111575968) has the molecular formula C15H30IN3O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111575968
Molecular FormulaC15H30IN3O3
Molecular Weight427.33 g/mol
Exact Mass427.13
IUPAC Namemethyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC.I
InChIInChI=1S/C15H29N3O3.HI/c1-16-15(17-10-9-14(19)20-2)18-11-12-21-13-7-5-3-4-6-8-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyFGBDALKWOWTOQT-UHFFFAOYSA-N
XLogP2.07
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide with MolForge

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Related Compounds

propan-2-yl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111575563
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
1-(2-cyclopentyloxyethyl)-2-methyl-3-prop-2-ynylguanidine
CID 119149140
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111575416
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729
tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111575540
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111575968) is methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is FGBDALKWOWTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3.HI/c1-16-15(17-10-9-14(19)20-2)18-11-12-21-13-7-5-3-4-6-8-13;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111575968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).