methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C20H35IN4O2 — CID 111330959

IUPACmethyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN(CCN/C(=N/C)NCCCCCC(=O)OC)c1cccc(C)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-24(18-11-9-10-17(2)16-18)15-14-23-20(21-3)22-13-8-6-7-12-19(25)26-4;/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPHSMIDXZWHTUGQ-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.34
Rot. Bonds11

About methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111330959) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111330959
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Namemethyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESCCN(CCN/C(=N/C)NCCCCCC(=O)OC)c1cccc(C)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-24(18-11-9-10-17(2)16-18)15-14-23-20(21-3)22-13-8-6-7-12-19(25)26-4;/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPHSMIDXZWHTUGQ-UHFFFAOYSA-N
XLogP3.34
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.34
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 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
CID 111330410
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967538
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667510
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111330776
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330767
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111330959) is methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is CCN(CCN/C(=N/C)NCCCCCC(=O)OC)c1cccc(C)c1.I.
What is the InChIKey of methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is PHSMIDXZWHTUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-5-24(18-11-9-10-17(2)16-18)15-14-23-20(21-3)22-13-8-6-7-12-19(25)26-4;/h9-11,16H,5-8,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111330959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).