N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H19ClFN6O4P — CID 155530398

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOP(C)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C14H19ClFN6O4P/c1-25-27(2,24)18-7-3-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20)
InChIKeyMWGXCLCSLRKGMQ-UHFFFAOYSA-N
MW420.77 g/mol
LogP2.78
Rot. Bonds9

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155530398) has the molecular formula C14H19ClFN6O4P and a molecular weight of 420.77 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155530398
Molecular FormulaC14H19ClFN6O4P
Molecular Weight420.77 g/mol
Exact Mass420.09
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOP(C)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C14H19ClFN6O4P/c1-25-27(2,24)18-7-3-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20)
InChIKeyMWGXCLCSLRKGMQ-UHFFFAOYSA-N
XLogP2.78
TPSA133.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155530398) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide is COP(C)(=O)NCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MWGXCLCSLRKGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN6O4P/c1-25-27(2,24)18-7-3-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 420.77 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-[[methoxy(methyl)phosphoryl]amino]propylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).