N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide

C15H14BrN3O2 — CID 76903721

IUPACN-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C15H14BrN3O2/c16-13-4-2-1-3-12(13)9-18-15(20)11-7-5-10(6-8-11)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20)
InChIKeyVQOGILZNEYOCMD-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.47
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide

N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide (PubChem CID 76903721) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide
PubChem CID76903721
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC NameN-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C15H14BrN3O2/c16-13-4-2-1-3-12(13)9-18-15(20)11-7-5-10(6-8-11)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20)
InChIKeyVQOGILZNEYOCMD-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

3,5-diamino-N-[(2-bromophenyl)methyl]benzamide
CID 61401694
N-[(2-bromophenyl)methyl]-4-hydrazinyl-3-methylbenzamide
CID 63211705
N-[(2-bromophenyl)methyl]-3,4-dimethylbenzamide
CID 60739135
3-amino-N-[(2-bromophenyl)methyl]-4-chlorobenzamide
CID 61401723
3-(aminomethyl)-N-[(2-bromophenyl)methyl]benzamide
CID 115161179
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106041082
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134
3-amino-N-[(2-bromophenyl)methyl]-4-methoxybenzamide
CID 61401758
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106421882
N-[(2-bromophenyl)methyl]-5-hydroxypyridine-3-carboxamide
CID 63852378

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide (CID 76903721) is N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide is NC(=NO)c1ccc(C(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide?
The InChIKey is VQOGILZNEYOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-4-2-1-3-12(13)9-18-15(20)11-7-5-10(6-8-11)14(17)19-21/h1-8,21H,9H2,(H2,17,19)(H,18,20).
What are the key properties of N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide?
N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)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 N-[(2-bromophenyl)methyl]-4-(N'-hydroxycarbamimidoyl)benzamide is sourced from PubChem (CID 76903721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).