2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide

C9H12N4O2 — CID 137274391

IUPAC2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide
SMILESNC(=N/O)/C(=N/Cc1ccccc1)NO
InChIInChI=1S/C9H12N4O2/c10-8(12-14)9(13-15)11-6-7-4-2-1-3-5-7/h1-5,14-15H,6H2,(H2,10,12)(H,11,13)
InChIKeyYARADZRGKYTLBS-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.31
Rot. Bonds2

About 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide

2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide (PubChem CID 137274391) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide.

Molecular Properties

Compound Name2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide
PubChem CID137274391
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide
SMILESNC(=N/O)/C(=N/Cc1ccccc1)NO
InChIInChI=1S/C9H12N4O2/c10-8(12-14)9(13-15)11-6-7-4-2-1-3-5-7/h1-5,14-15H,6H2,(H2,10,12)(H,11,13)
InChIKeyYARADZRGKYTLBS-UHFFFAOYSA-N
XLogP0.31
TPSA103.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.31
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

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CID 90668671
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2-benzyl-1-propan-2-yloxyguanidine
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carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
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2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
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ethyl 2-benzylimino-2-hydrazinylacetate
CID 144684683
2-benzyl-1-[(E)-[10-[(E)-[(N'-benzylcarbamimidoyl)hydrazinylidene]methyl]anthracen-9-yl]methylideneamino]guanidine
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CID 130159853

Frequently Asked Questions

What is the IUPAC name of 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide?
The IUPAC name of 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide (CID 137274391) is 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide.
What is the SMILES notation for 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide?
The canonical SMILES for 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide is NC(=N/O)/C(=N/Cc1ccccc1)NO.
What is the InChIKey of 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide?
The InChIKey is YARADZRGKYTLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-8(12-14)9(13-15)11-6-7-4-2-1-3-5-7/h1-5,14-15H,6H2,(H2,10,12)(H,11,13).
What are the key properties of 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide?
2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide has a molecular weight of 208.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide is sourced from PubChem (CID 137274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).