cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C18H36IN3O3 — CID 111829393

IUPACcyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCC(=O)OC1CCCC1.I
InChIInChI=1S/C18H35N3O3.HI/c1-3-4-14-23-15-8-13-21-18(19-2)20-12-7-11-17(22)24-16-9-5-6-10-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyYFTDAUADIGHMID-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.24
Rot. Bonds12

About cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111829393) has the molecular formula C18H36IN3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namecyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111829393
Molecular FormulaC18H36IN3O3
Molecular Weight469.41 g/mol
Exact Mass469.18
IUPAC Namecyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCC(=O)OC1CCCC1.I
InChIInChI=1S/C18H35N3O3.HI/c1-3-4-14-23-15-8-13-21-18(19-2)20-12-7-11-17(22)24-16-9-5-6-10-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyYFTDAUADIGHMID-UHFFFAOYSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.24
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'}

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Related Compounds

cyclopentyl 4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111827400
cyclohexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121469386
cyclopentyl 4-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111831295
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
cyclopentyl 4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111827534
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
cyclohexyl 6-propoxyhexanoate
CID 134561647
cyclopentyl 4-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]butanoate
CID 111826256
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111829393) is cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCCCOCCCN/C(=N\C)NCCCC(=O)OC1CCCC1.I.
What is the InChIKey of cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is YFTDAUADIGHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3.HI/c1-3-4-14-23-15-8-13-21-18(19-2)20-12-7-11-17(22)24-16-9-5-6-10-16;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111829393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).