3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C21H35IN4O — CID 111631775

IUPAC3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCCCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-20(26)19-12-8-11-17(15-19)13-14-24-21(23-2)25-16-18-9-6-4-3-5-7-10-18;/h8,11-12,15,18H,3-7,9-10,13-14,16H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyAXWQMLDHPQGIFV-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631775) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631775
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCCCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-20(26)19-12-8-11-17(15-19)13-14-24-21(23-2)25-16-18-9-6-4-3-5-7-10-18;/h8,11-12,15,18H,3-7,9-10,13-14,16H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyAXWQMLDHPQGIFV-UHFFFAOYSA-N
XLogP3.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
3-[2-[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633299
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N-methyl-3-[2-[[N'-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632014
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-methyl-3-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632460
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634422
3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631775) is 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCC1CCCCCCC1.I.
What is the InChIKey of 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is AXWQMLDHPQGIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-22-20(26)19-12-8-11-17(15-19)13-14-24-21(23-2)25-16-18-9-6-4-3-5-7-10-18;/h8,11-12,15,18H,3-7,9-10,13-14,16H2,1-2H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).