3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C21H33IN4O — CID 111631529

IUPAC3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCC1CC2CCC1C2.I
InChIInChI=1S/C21H32N4O.HI/c1-22-20(26)19-5-3-4-15(12-19)8-10-24-21(23-2)25-11-9-18-14-16-6-7-17(18)13-16;/h3-5,12,16-18H,6-11,13-14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyDYDLWMAAOFMMSM-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.20
Rot. Bonds7

About 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631529) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631529
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCC1CC2CCC1C2.I
InChIInChI=1S/C21H32N4O.HI/c1-22-20(26)19-5-3-4-15(12-19)8-10-24-21(23-2)25-11-9-18-14-16-6-7-17(18)13-16;/h3-5,12,16-18H,6-11,13-14H2,1-2H3,(H,22,26)(H2,23,24,25);1H
InChIKeyDYDLWMAAOFMMSM-UHFFFAOYSA-N
XLogP3.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.20
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'}

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Related Compounds

3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634422
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633299
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631529) is 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCC1CC2CCC1C2.I.
What is the InChIKey of 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is DYDLWMAAOFMMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-22-20(26)19-5-3-4-15(12-19)8-10-24-21(23-2)25-11-9-18-14-16-6-7-17(18)13-16;/h3-5,12,16-18H,6-11,13-14H2,1-2H3,(H,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).