3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide

C13H15N5O2 — CID 76904561

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCCn2ccnc2)c1
InChIInChI=1S/C13H15N5O2/c14-12(17-20)10-2-1-3-11(8-10)13(19)16-5-7-18-6-4-15-9-18/h1-4,6,8-9,20H,5,7H2,(H2,14,17)(H,16,19)
InChIKeyKWNFBUNUVNOVGT-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.41
Rot. Bonds5

About 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide

3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide (PubChem CID 76904561) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
PubChem CID76904561
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCCn2ccnc2)c1
InChIInChI=1S/C13H15N5O2/c14-12(17-20)10-2-1-3-11(8-10)13(19)16-5-7-18-6-4-15-9-18/h1-4,6,8-9,20H,5,7H2,(H2,14,17)(H,16,19)
InChIKeyKWNFBUNUVNOVGT-UHFFFAOYSA-N
XLogP0.41
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.41
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-imidazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 65349253
3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide
CID 118771858
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
CID 107024935
N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide
CID 76979516
N-(3-imidazol-1-ylpropyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 77097246
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide (CID 76904561) is 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide is NC(=NO)c1cccc(C(=O)NCCn2ccnc2)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide?
The InChIKey is KWNFBUNUVNOVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-12(17-20)10-2-1-3-11(8-10)13(19)16-5-7-18-6-4-15-9-18/h1-4,6,8-9,20H,5,7H2,(H2,14,17)(H,16,19).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide?
3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide has a molecular weight of 273.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide is sourced from PubChem (CID 76904561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).