3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide

C15H14BrN3O2 — CID 76932708

IUPAC3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
SMILESNC(=NO)c1cccc(CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C15H14BrN3O2/c16-13-6-2-5-12(8-13)15(20)18-9-10-3-1-4-11(7-10)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20)
InChIKeyDPQNUHWVVLFUDB-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.47
Rot. Bonds4

About 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide

3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide (PubChem CID 76932708) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
PubChem CID76932708
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
SMILESNC(=NO)c1cccc(CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C15H14BrN3O2/c16-13-6-2-5-12(8-13)15(20)18-9-10-3-1-4-11(7-10)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20)
InChIKeyDPQNUHWVVLFUDB-UHFFFAOYSA-N
XLogP2.47
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-iodobenzamide
CID 76932753
3-bromo-N-[(3-sulfamoylphenyl)methyl]benzamide
CID 55641528
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 76977810
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide (CID 76932708) is 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide is NC(=NO)c1cccc(CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide?
The InChIKey is DPQNUHWVVLFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-6-2-5-12(8-13)15(20)18-9-10-3-1-4-11(7-10)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20).
What are the key properties of 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide?
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide has a molecular weight of 348.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 76932708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).