4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide

C18H28BrIN4O — CID 111209940

IUPAC4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1ccc(Br)cc1)N1CCC(C)CC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-14-8-12-23(13-9-14)18(20-2)22-11-3-10-21-17(24)15-4-6-16(19)7-5-15;/h4-7,14H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyHTAOTAJFSQXONT-UHFFFAOYSA-N
MW523.26 g/mol
LogP3.49
Rot. Bonds5

About 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide

4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111209940) has the molecular formula C18H28BrIN4O and a molecular weight of 523.26 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111209940
Molecular FormulaC18H28BrIN4O
Molecular Weight523.26 g/mol
Exact Mass522.05
IUPAC Name4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1ccc(Br)cc1)N1CCC(C)CC1.I
InChIInChI=1S/C18H27BrN4O.HI/c1-14-8-12-23(13-9-14)18(20-2)22-11-3-10-21-17(24)15-4-6-16(19)7-5-15;/h4-7,14H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyHTAOTAJFSQXONT-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 53.49
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

3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698
N-[3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111958471
N',4-dimethyl-N-pentylpiperidine-1-carboximidamide;hydroiodide
CID 111210302
N',4-dimethyl-N-(3-methylsulfonylpropyl)piperidine-1-carboximidamide
CID 111211139
N',4-dimethyl-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 111210681
N',4-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111211910
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873
3-bromo-N-[3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111735505
4-methoxy-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111143939
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
N',4-dimethyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide
CID 111210589
N-(2-methoxyethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211562

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide (CID 111209940) is 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(\NCCCNC(=O)c1ccc(Br)cc1)N1CCC(C)CC1.I.
What is the InChIKey of 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is HTAOTAJFSQXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O.HI/c1-14-8-12-23(13-9-14)18(20-2)22-11-3-10-21-17(24)15-4-6-16(19)7-5-15;/h4-7,14H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H.
What are the key properties of 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide?
4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 523.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111209940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).