N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide

C17H24BrN7O — CID 111708371

IUPACN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C17H24BrN7O/c1-4-19-17(21-10-15-22-11-23-25(15)3)20-8-7-16(26)24-14-9-13(18)6-5-12(14)2/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,24,26)(H2,19,20,21)
InChIKeyBLDPUEMPPGDCDP-UHFFFAOYSA-N
MW422.33 g/mol
LogP1.97
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111708371) has the molecular formula C17H24BrN7O and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111708371
Molecular FormulaC17H24BrN7O
Molecular Weight422.33 g/mol
Exact Mass421.12
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCC(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C17H24BrN7O/c1-4-19-17(21-10-15-22-11-23-25(15)3)20-8-7-16(26)24-14-9-13(18)6-5-12(14)2/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,24,26)(H2,19,20,21)
InChIKeyBLDPUEMPPGDCDP-UHFFFAOYSA-N
XLogP1.97
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
N-(5-bromo-2-methylphenyl)-3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 109432003
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
CID 111706617
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956441
2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111707862
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707856
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111261722
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide (CID 111708371) is N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ncnn1C)NCCC(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is BLDPUEMPPGDCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN7O/c1-4-19-17(21-10-15-22-11-23-25(15)3)20-8-7-16(26)24-14-9-13(18)6-5-12(14)2/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,24,26)(H2,19,20,21).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 422.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111708371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).