4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C16H14ClN5O3 — CID 135424956

IUPAC4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/c1ccc(OCc2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C16H14ClN5O3/c17-12-8-11(19-16(20-23)14-15(18)22-25-21-14)6-7-13(12)24-9-10-4-2-1-3-5-10/h1-8,23H,9H2,(H2,18,22)(H,19,20)
InChIKeyOUTNSHXHLWICHL-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135424956) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135424956
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/c1ccc(OCc2ccccc2)c(Cl)c1)NO
InChIInChI=1S/C16H14ClN5O3/c17-12-8-11(19-16(20-23)14-15(18)22-25-21-14)6-7-13(12)24-9-10-4-2-1-3-5-10/h1-8,23H,9H2,(H2,18,22)(H,19,20)
InChIKeyOUTNSHXHLWICHL-UHFFFAOYSA-N
XLogP2.94
TPSA118.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate
CID 139520753
4-amino-N'-(3,5-dichlorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510786
4-amino-N'-phenyl-N-phenylmethoxy-1,2,5-oxadiazole-3-carboximidamide
CID 30023841
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 24994860
3-(3-chloro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3829147
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17292777
2-(3-chloro-4-phenylmethoxyphenyl)propan-2-amine
CID 117441509
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 135424956) is 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1nonc1/C(=N/c1ccc(OCc2ccccc2)c(Cl)c1)NO.
What is the InChIKey of 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OUTNSHXHLWICHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-12-8-11(19-16(20-23)14-15(18)22-25-21-14)6-7-13(12)24-9-10-4-2-1-3-5-10/h1-8,23H,9H2,(H2,18,22)(H,19,20).
What are the key properties of 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 359.77 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(3-chloro-4-phenylmethoxyphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135424956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).