4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C19H31IN4O — CID 86778582

IUPAC4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(21-13-12-15-6-4-5-7-15)22-14-16-8-10-17(11-9-16)18(24)23(2)3;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyROYRLQRSWAAVJI-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.25
Rot. Bonds6

About 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 86778582) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID86778582
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-20-19(21-13-12-15-6-4-5-7-15)22-14-16-8-10-17(11-9-16)18(24)23(2)3;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyROYRLQRSWAAVJI-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874985
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
4-[[[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872809
tert-butyl N-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874352
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 86778582) is 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ROYRLQRSWAAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-20-19(21-13-12-15-6-4-5-7-15)22-14-16-8-10-17(11-9-16)18(24)23(2)3;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 86778582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).