3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide

C17H27BrN4O — CID 111128775

IUPAC3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
SMILESCCCCCN/C(=N\C)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H27BrN4O/c1-3-4-5-10-21-17(19-2)22-12-7-11-20-16(23)14-8-6-9-15(18)13-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeySDLUSGOXPBEZLX-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.92
Rot. Bonds9

About 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide

3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide (PubChem CID 111128775) has the molecular formula C17H27BrN4O and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
PubChem CID111128775
Molecular FormulaC17H27BrN4O
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC Name3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
SMILESCCCCCN/C(=N\C)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H27BrN4O/c1-3-4-5-10-21-17(19-2)22-12-7-11-20-16(23)14-8-6-9-15(18)13-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23)(H2,19,21,22)
InChIKeySDLUSGOXPBEZLX-UHFFFAOYSA-N
XLogP2.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.92
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

3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide (CID 111128775) is 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide is CCCCCN/C(=N\C)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide?
The InChIKey is SDLUSGOXPBEZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O/c1-3-4-5-10-21-17(19-2)22-12-7-11-20-16(23)14-8-6-9-15(18)13-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23)(H2,19,21,22).
What are the key properties of 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide?
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide has a molecular weight of 383.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide is sourced from PubChem (CID 111128775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).