methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide

C19H32IN3O2 — CID 111937582

IUPACmethyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCCCC(=O)OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-5-20-19(21-12-8-6-7-9-18(23)24-4)22-14-17-11-10-15(2)13-16(17)3;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPNYCFMXSDPXEKQ-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.71
Rot. Bonds9

About methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111937582) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111937582
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Namemethyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCCCC(=O)OC.I
InChIInChI=1S/C19H31N3O2.HI/c1-5-20-19(21-12-8-6-7-9-18(23)24-4)22-14-17-11-10-15(2)13-16(17)3;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPNYCFMXSDPXEKQ-UHFFFAOYSA-N
XLogP3.71
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.71
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 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111937582) is methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCCCCC(=O)OC.I.
What is the InChIKey of methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is PNYCFMXSDPXEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-5-20-19(21-12-8-6-7-9-18(23)24-4)22-14-17-11-10-15(2)13-16(17)3;/h10-11,13H,5-9,12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111937582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).