N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H35IN4O3 — CID 111693223

IUPACN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H34N4O3.HI/c1-3-5-14-26-16-17-27-15-13-24-20(21-4-2)23-12-11-22-19(25)18-9-7-6-8-10-18;/h6-10H,3-5,11-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyQKHZYBFKHGPBRJ-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.42
Rot. Bonds14

About N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111693223) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111693223
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H34N4O3.HI/c1-3-5-14-26-16-17-27-15-13-24-20(21-4-2)23-12-11-22-19(25)18-9-7-6-8-10-18;/h6-10H,3-5,11-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyQKHZYBFKHGPBRJ-UHFFFAOYSA-N
XLogP2.42
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
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

N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111693223) is N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCCCOCCOCC/N=C(\NCC)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is QKHZYBFKHGPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-3-5-14-26-16-17-27-15-13-24-20(21-4-2)23-12-11-22-19(25)18-9-7-6-8-10-18;/h6-10H,3-5,11-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111693223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).