4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C14H22BrIN4O2 — CID 110942711

IUPAC4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Br)cc1)NCCOC.I
InChIInChI=1S/C14H21BrN4O2.HI/c1-16-14(19-9-10-21-2)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDSMDBKULZUBTND-UHFFFAOYSA-N
MW485.16 g/mol
LogP1.61
Rot. Bonds7

About 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 110942711) has the molecular formula C14H22BrIN4O2 and a molecular weight of 485.16 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID110942711
Molecular FormulaC14H22BrIN4O2
Molecular Weight485.16 g/mol
Exact Mass484.00
IUPAC Name4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(Br)cc1)NCCOC.I
InChIInChI=1S/C14H21BrN4O2.HI/c1-16-14(19-9-10-21-2)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDSMDBKULZUBTND-UHFFFAOYSA-N
XLogP1.61
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.16
LogP ≤ 51.61
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'}

Analyze 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111402411
4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111171178
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 138995545
1-[2-(4-bromophenyl)sulfanylpropyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111555098
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 110942711) is 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(Br)cc1)NCCOC.I.
What is the InChIKey of 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is DSMDBKULZUBTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2.HI/c1-16-14(19-9-10-21-2)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 485.16 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110942711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).