1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine

C16H21BrN6O2 — CID 172919171

IUPAC1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCc1nonc1/C(Cc1ccc(C)c(Br)c1)=N/O
InChIInChI=1S/C16H21BrN6O2/c1-10-5-6-11(8-12(10)17)9-14(21-24)15-13(22-25-23-15)4-3-7-20-16(18)19-2/h5-6,8,24H,3-4,7,9H2,1-2H3,(H3,18,19,20)/b21-14+
InChIKeyWRNWWOMQYBOWTA-KGENOOAVSA-N
MW409.29 g/mol
LogP2.03
Rot. Bonds7

About 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine

1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine (PubChem CID 172919171) has the molecular formula C16H21BrN6O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine
PubChem CID172919171
Molecular FormulaC16H21BrN6O2
Molecular Weight409.29 g/mol
Exact Mass408.09
IUPAC Name1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCc1nonc1/C(Cc1ccc(C)c(Br)c1)=N/O
InChIInChI=1S/C16H21BrN6O2/c1-10-5-6-11(8-12(10)17)9-14(21-24)15-13(22-25-23-15)4-3-7-20-16(18)19-2/h5-6,8,24H,3-4,7,9H2,1-2H3,(H3,18,19,20)/b21-14+
InChIKeyWRNWWOMQYBOWTA-KGENOOAVSA-N
XLogP2.03
TPSA121.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine?
The IUPAC name of 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine (CID 172919171) is 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine is C/N=C(\N)NCCCc1nonc1/C(Cc1ccc(C)c(Br)c1)=N/O.
What is the InChIKey of 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine?
The InChIKey is WRNWWOMQYBOWTA-KGENOOAVSA-N. The full InChI is InChI=1S/C16H21BrN6O2/c1-10-5-6-11(8-12(10)17)9-14(21-24)15-13(22-25-23-15)4-3-7-20-16(18)19-2/h5-6,8,24H,3-4,7,9H2,1-2H3,(H3,18,19,20)/b21-14+.
What are the key properties of 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine?
1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine has a molecular weight of 409.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-C-[(3-bromo-4-methylphenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 172919171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).