N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C21H37IN4O2 — CID 111718599

IUPACN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1cccc(C)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24-12-11-19(16(3)4)27-7-2)25-14-13-23-20(26)18-10-8-9-17(5)15-18;/h8-10,15-16,19H,6-7,11-14H2,1-5H3,(H,23,26)(H2,22,24,25);1H
InChIKeyMEBOPXMULGASSG-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.35
Rot. Bonds11

About N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111718599) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111718599
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC NameN-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1cccc(C)c1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(24-12-11-19(16(3)4)27-7-2)25-14-13-23-20(26)18-10-8-9-17(5)15-18;/h8-10,15-16,19H,6-7,11-14H2,1-5H3,(H,23,26)(H2,22,24,25);1H
InChIKeyMEBOPXMULGASSG-UHFFFAOYSA-N
XLogP3.35
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.35
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

N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111718600
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111717016
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111716961
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718117
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111401656
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111718599) is N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is CCN/C(=N\CCC(OCC)C(C)C)NCCNC(=O)c1cccc(C)c1.I.
What is the InChIKey of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is MEBOPXMULGASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-6-22-21(24-12-11-19(16(3)4)27-7-2)25-14-13-23-20(26)18-10-8-9-17(5)15-18;/h8-10,15-16,19H,6-7,11-14H2,1-5H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).