4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide

C12H17BrN4O — CID 110917998

IUPAC4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(\NC)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN4O/c1-14-12(15-2)17-8-7-16-11(18)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17)
InChIKeyOKXXHJYXRCWNPQ-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.97
Rot. Bonds4

About 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide

4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 110917998) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID110917998
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(\NC)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN4O/c1-14-12(15-2)17-8-7-16-11(18)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17)
InChIKeyOKXXHJYXRCWNPQ-UHFFFAOYSA-N
XLogP0.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.97
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111402411
4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide (CID 110917998) is 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide is C/N=C(\NC)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is OKXXHJYXRCWNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-14-12(15-2)17-8-7-16-11(18)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17).
What are the key properties of 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide?
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 313.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 110917998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).