N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide

C15H24BrIN4O — CID 111092341

IUPACN-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESCCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1C.I
InChIInChI=1S/C15H23BrN4O.HI/c1-3-4-8-18-15(17)19-9-7-14(21)20-13-6-5-12(16)10-11(13)2;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeySDMWBQOKNZOEEO-UHFFFAOYSA-N
MW483.19 g/mol
LogP3.41
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide

N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide (PubChem CID 111092341) has the molecular formula C15H24BrIN4O and a molecular weight of 483.19 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
PubChem CID111092341
Molecular FormulaC15H24BrIN4O
Molecular Weight483.19 g/mol
Exact Mass482.02
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESCCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1C.I
InChIInChI=1S/C15H23BrN4O.HI/c1-3-4-8-18-15(17)19-9-7-14(21)20-13-6-5-12(16)10-11(13)2;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H3,17,18,19);1H
InChIKeySDMWBQOKNZOEEO-UHFFFAOYSA-N
XLogP3.41
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.19
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
CID 111076869
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111094233
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109473504

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide (CID 111092341) is N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide is CCCC/N=C(\N)NCCC(=O)Nc1ccc(Br)cc1C.I.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide?
The InChIKey is SDMWBQOKNZOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O.HI/c1-3-4-8-18-15(17)19-9-7-14(21)20-13-6-5-12(16)10-11(13)2;/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide?
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide has a molecular weight of 483.19 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide is sourced from PubChem (CID 111092341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).