3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C20H29IN6O — CID 109404098

IUPAC3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(N(C)C)n1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-19(27)16-8-5-7-15(13-16)11-12-23-20(22-2)24-14-17-9-6-10-18(25-17)26(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,27)(H2,22,23,24);1H
InChIKeyHOTJBZJFHWNIHK-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.03
Rot. Bonds7

About 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 109404098) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID109404098
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(N(C)C)n1.I
InChIInChI=1S/C20H28N6O.HI/c1-21-19(27)16-8-5-7-15(13-16)11-12-23-20(22-2)24-14-17-9-6-10-18(25-17)26(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,27)(H2,22,23,24);1H
InChIKeyHOTJBZJFHWNIHK-UHFFFAOYSA-N
XLogP2.03
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-3-[2-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632690
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668850
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
3-[2-[[N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-methyl-3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111193650
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 109404098) is 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(N(C)C)n1.I.
What is the InChIKey of 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is HOTJBZJFHWNIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-21-19(27)16-8-5-7-15(13-16)11-12-23-20(22-2)24-14-17-9-6-10-18(25-17)26(3)4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,27)(H2,22,23,24);1H.
What are the key properties of 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109404098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).