3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H34IN5O — CID 111633862

IUPAC3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCCN(C)Cc1ccccc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O.HI/c1-24-22(29)21-12-7-11-19(17-21)13-15-27-23(25-2)26-14-8-16-28(3)18-20-9-5-4-6-10-20;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyANOBDJIRCNIUCU-UHFFFAOYSA-N
MW523.46 g/mol
LogP2.89
Rot. Bonds10

About 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633862) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111633862
Molecular FormulaC23H34IN5O
Molecular Weight523.46 g/mol
Exact Mass523.18
IUPAC Name3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCCN(C)Cc1ccccc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H33N5O.HI/c1-24-22(29)21-12-7-11-19(17-21)13-15-27-23(25-2)26-14-8-16-28(3)18-20-9-5-4-6-10-20;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H
InChIKeyANOBDJIRCNIUCU-UHFFFAOYSA-N
XLogP2.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
N-methyl-3-[2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632064
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
methyl 7-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111632181

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633862) is 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCCN(C)Cc1ccccc1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ANOBDJIRCNIUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-24-22(29)21-12-7-11-19(17-21)13-15-27-23(25-2)26-14-8-16-28(3)18-20-9-5-4-6-10-20;/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,24,29)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).