3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide

C19H23BrN4O — CID 110953780

IUPAC3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccccc1
InChIInChI=1S/C19H23BrN4O/c1-14-8-9-16(20)12-17(14)24-18(25)10-11-22-19(21-2)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyLFXJKEVBUDOCAD-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.45
Rot. Bonds6

About 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide

3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide (PubChem CID 110953780) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
PubChem CID110953780
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccccc1
InChIInChI=1S/C19H23BrN4O/c1-14-8-9-16(20)12-17(14)24-18(25)10-11-22-19(21-2)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyLFXJKEVBUDOCAD-UHFFFAOYSA-N
XLogP3.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259161
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111894004
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956441
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373

Frequently Asked Questions

What is the IUPAC name of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide?
The IUPAC name of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide (CID 110953780) is 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide?
The canonical SMILES for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccccc1.
What is the InChIKey of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide?
The InChIKey is LFXJKEVBUDOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-14-8-9-16(20)12-17(14)24-18(25)10-11-22-19(21-2)23-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide?
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide has a molecular weight of 403.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide is sourced from PubChem (CID 110953780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).