N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C13H29IN4O2 — CID 111943872

IUPACN-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCNC(C)=O.I
InChIInChI=1S/C13H28N4O2.HI/c1-4-14-13(17-10-9-15-12(3)18)16-8-6-7-11-19-5-2;/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXKCUOJCVRHOEQY-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.11
Rot. Bonds10

About N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111943872) has the molecular formula C13H29IN4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111943872
Molecular FormulaC13H29IN4O2
Molecular Weight400.31 g/mol
Exact Mass400.13
IUPAC NameN-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCNC(C)=O.I
InChIInChI=1S/C13H28N4O2.HI/c1-4-14-13(17-10-9-15-12(3)18)16-8-6-7-11-19-5-2;/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXKCUOJCVRHOEQY-UHFFFAOYSA-N
XLogP1.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
N-[3-[[(3-ethoxypropylamino)-(2-methoxyethylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 75532521
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977551
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111970991

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111943872) is N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCCCOCC)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is XKCUOJCVRHOEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2.HI/c1-4-14-13(17-10-9-15-12(3)18)16-8-6-7-11-19-5-2;/h4-11H2,1-3H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111943872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).