N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide

C17H23BrN6O — CID 111956441

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccnn1C
InChIInChI=1S/C17H23BrN6O/c1-12-4-5-13(18)10-15(12)23-16(25)7-8-20-17(19-2)21-11-14-6-9-22-24(14)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,25)(H2,19,20,21)
InChIKeyYSIAGFXMSHCSFM-UHFFFAOYSA-N
MW407.32 g/mol
LogP2.18
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111956441) has the molecular formula C17H23BrN6O and a molecular weight of 407.32 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111956441
Molecular FormulaC17H23BrN6O
Molecular Weight407.32 g/mol
Exact Mass406.11
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccnn1C
InChIInChI=1S/C17H23BrN6O/c1-12-4-5-13(18)10-15(12)23-16(25)7-8-20-17(19-2)21-11-14-6-9-22-24(14)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,25)(H2,19,20,21)
InChIKeyYSIAGFXMSHCSFM-UHFFFAOYSA-N
XLogP2.18
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111955123
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
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
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118
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-(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-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111708371
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide (CID 111956441) is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccnn1C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is YSIAGFXMSHCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN6O/c1-12-4-5-13(18)10-15(12)23-16(25)7-8-20-17(19-2)21-11-14-6-9-22-24(14)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,25)(H2,19,20,21).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 407.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111956441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).