methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

C16H32IN3O2 — CID 111608709

IUPACmethyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NCCC(=O)OC.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-16(19-13-11-15(20)21-2)18-12-7-6-10-14-8-4-5-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNDSNBYVGDFQTOQ-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.08
Rot. Bonds9

About methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111608709) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111608709
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Namemethyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NCCC(=O)OC.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-16(19-13-11-15(20)21-2)18-12-7-6-10-14-8-4-5-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyNDSNBYVGDFQTOQ-UHFFFAOYSA-N
XLogP3.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.08
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'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide with MolForge

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Related Compounds

2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111609003
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
3-[[N'-(3-cyclopentylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111946698
2-(3-cyclohexylpropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366350
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111946727
N-[2-[[N'-(3-cyclohexylpropyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928512
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111608709) is methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\CCCCC1CCCC1)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is NDSNBYVGDFQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-3-17-16(19-13-11-15(20)21-2)18-12-7-6-10-14-8-4-5-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(4-cyclopentylbutyl)-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111608709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).