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

C20H41IN4O3 — CID 111693887

IUPACN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCNC(=O)C1CCCCC1.I
InChIInChI=1S/C20H40N4O3.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;/h18H,3-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyKVLYAYIABRPNAH-UHFFFAOYSA-N
MW512.48 g/mol
LogP2.69
Rot. Bonds14

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

N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111693887) has the molecular formula C20H41IN4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111693887
Molecular FormulaC20H41IN4O3
Molecular Weight512.48 g/mol
Exact Mass512.22
IUPAC NameN-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCNC(=O)C1CCCCC1.I
InChIInChI=1S/C20H40N4O3.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;/h18H,3-17H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyKVLYAYIABRPNAH-UHFFFAOYSA-N
XLogP2.69
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 52.69
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'}

Analyze N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide with MolForge

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Related Compounds

N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
1-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347
4-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111694062
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111152339

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111693887) is N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;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]cyclohexanecarboxamide;hydroiodide?
The InChIKey is KVLYAYIABRPNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O3.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;/h18H,3-17H2,1-2H3,(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]cyclohexanecarboxamide;hydroiodide?
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 2.69, 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]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111693887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).