4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H35IN4O — CID 111608883

IUPAC4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)20(26)25(2)3;/h11-14,17H,4-10,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyFBJVHCLGPXXQIH-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.03
Rot. Bonds8

About 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111608883) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111608883
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)20(26)25(2)3;/h11-14,17H,4-10,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyFBJVHCLGPXXQIH-UHFFFAOYSA-N
XLogP4.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688
4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874985
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111608883) is 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is FBJVHCLGPXXQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-22-21(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)20(26)25(2)3;/h11-14,17H,4-10,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).