N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide

C14H19BrFN3O2 — CID 76914023

IUPACN-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=NO)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H19BrFN3O2/c1-9(2)8-19(6-5-13(17)18-21)14(20)10-3-4-11(15)12(16)7-10/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,18)
InChIKeyHRIDZEIJJPKPCV-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.82
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide

N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 76914023) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide
PubChem CID76914023
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=NO)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H19BrFN3O2/c1-9(2)8-19(6-5-13(17)18-21)14(20)10-3-4-11(15)12(16)7-10/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,18)
InChIKeyHRIDZEIJJPKPCV-UHFFFAOYSA-N
XLogP2.82
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(3-amino-3-hydroxyiminopropyl)-4-fluoro-N-(2-methylpropyl)benzamide
CID 76917276
N-(3-amino-3-hydroxyiminopropyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 76917368
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
CID 107951193
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-fluoro-2-hydroxy-N-(2-methylpropyl)benzamide
CID 115299504
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methylpropyl)pyridazine-4-carboxamide
CID 104671971
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide
CID 55102044
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-chloro-N-(2-methylpropyl)furan-3-carboxamide
CID 106689295
4-amino-3-fluoro-N,N-bis(2-methylpropyl)benzamide
CID 62680023
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 76917214
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488
4-bromo-3-fluoro-N,N-dipentylbenzamide
CID 63524944
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methylpropyl)thiadiazole-4-carboxamide
CID 77060547

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide (CID 76914023) is N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CCC(N)=NO)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is HRIDZEIJJPKPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-9(2)8-19(6-5-13(17)18-21)14(20)10-3-4-11(15)12(16)7-10/h3-4,7,9,21H,5-6,8H2,1-2H3,(H2,17,18).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide?
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 360.23 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 76914023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).