2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C18H37IN4O3 — CID 111407116

IUPAC2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C18H36N4O3.HI/c1-19-18(21-9-6-12-25-14-13-24-2)22-11-10-20-17(23)15-16-7-4-3-5-8-16;/h16H,3-15H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNMPLRITYHYQUAU-UHFFFAOYSA-N
MW484.42 g/mol
LogP1.91
Rot. Bonds12

About 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111407116) has the molecular formula C18H37IN4O3 and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111407116
Molecular FormulaC18H37IN4O3
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Name2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C18H36N4O3.HI/c1-19-18(21-9-6-12-25-14-13-24-2)22-11-10-20-17(23)15-16-7-4-3-5-8-16;/h16H,3-15H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyNMPLRITYHYQUAU-UHFFFAOYSA-N
XLogP1.91
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 51.91
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

2-cyclopentyl-N-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111392658
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
1-(3-cyclopentylpropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404127
1-(3-cyclopentylpropyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111946436
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232
1-(cyclooctylmethyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973864
2-cyclopentyl-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111870072
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111406361
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111407116) is 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCCOCCOC)NCCNC(=O)CC1CCCCC1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is NMPLRITYHYQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3.HI/c1-19-18(21-9-6-12-25-14-13-24-2)22-11-10-20-17(23)15-16-7-4-3-5-8-16;/h16H,3-15H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 484.42 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111407116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).