N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

C12H15N5O2 — CID 137092456

IUPACN'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=NO)c1nonc1CNCCc1ccccc1
InChIInChI=1S/C12H15N5O2/c13-12(15-18)11-10(16-19-17-11)8-14-7-6-9-4-2-1-3-5-9/h1-5,14,18H,6-8H2,(H2,13,15)
InChIKeyLTNJHTVPZBZJLT-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.50
Rot. Bonds6

About N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137092456) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137092456
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC NameN'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=NO)c1nonc1CNCCc1ccccc1
InChIInChI=1S/C12H15N5O2/c13-12(15-18)11-10(16-19-17-11)8-14-7-6-9-4-2-1-3-5-9/h1-5,14,18H,6-8H2,(H2,13,15)
InChIKeyLTNJHTVPZBZJLT-UHFFFAOYSA-N
XLogP0.50
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(3-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342628
N'-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)butanimidamide
CID 77062131
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
CID 3645854
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
2-[2-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 115461449
N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 157159810
4-amino-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide;hydrate
CID 137272272
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137092456) is N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is NC(=NO)c1nonc1CNCCc1ccccc1.
What is the InChIKey of N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LTNJHTVPZBZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-12(15-18)11-10(16-19-17-11)8-14-7-6-9-4-2-1-3-5-9/h1-5,14,18H,6-8H2,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 261.29 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137092456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).