3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide

C12H13N5O2 — CID 77046331

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C12H13N5O2/c13-11(17-19)8-2-1-3-9(6-8)12(18)16-7-10-14-4-5-15-10/h1-6,19H,7H2,(H2,13,17)(H,14,15)(H,16,18)
InChIKeySENHLWXGVVRXEK-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.43
Rot. Bonds4

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

3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 77046331) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
PubChem CID77046331
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C12H13N5O2/c13-11(17-19)8-2-1-3-9(6-8)12(18)16-7-10-14-4-5-15-10/h1-6,19H,7H2,(H2,13,17)(H,14,15)(H,16,18)
InChIKeySENHLWXGVVRXEK-UHFFFAOYSA-N
XLogP0.43
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 76927218
3-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64519520
N-(1H-imidazol-2-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 64523208
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 77046410
N-ethyl-3-(1H-imidazol-2-ylmethylamino)benzamide
CID 54976609
4-amino-3,5-dichloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 82832444
6-amino-N-(1H-imidazol-2-ylmethyl)pyridine-3-carboxamide
CID 64525972
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide
CID 104628370
3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 76927062

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide (CID 77046331) is 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide is NC(=NO)c1cccc(C(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is SENHLWXGVVRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-11(17-19)8-2-1-3-9(6-8)12(18)16-7-10-14-4-5-15-10/h1-6,19H,7H2,(H2,13,17)(H,14,15)(H,16,18).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide?
3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 259.27 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 77046331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).