4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H34IN5O — CID 111874352

IUPAC4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-25-12-6-7-17(15-25)14-23-20(21-2)22-13-16-8-10-18(11-9-16)19(26)24(3)4;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGUSOFDACOZSLEH-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.40
Rot. Bonds6

About 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874352) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874352
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)C1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-25-12-6-7-17(15-25)14-23-20(21-2)22-13-16-8-10-18(11-9-16)19(26)24(3)4;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyGUSOFDACOZSLEH-UHFFFAOYSA-N
XLogP2.40
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875265
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413520
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874002
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955032

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874352) is 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN1CCCC(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)C1.I.
What is the InChIKey of 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is GUSOFDACOZSLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-5-25-12-6-7-17(15-25)14-23-20(21-2)22-13-16-8-10-18(11-9-16)19(26)24(3)4;/h8-11,17H,5-7,12-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).