N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide

C13H18FN3O2 — CID 76945669

IUPACN-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide
SMILESCCCN(CC(N)=NO)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H18FN3O2/c1-3-6-17(8-12(15)16-19)13(18)10-7-9(2)4-5-11(10)14/h4-5,7,19H,3,6,8H2,1-2H3,(H2,15,16)
InChIKeyGHDAPBAWODWYIL-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.73
Rot. Bonds5

About N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide

N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide (PubChem CID 76945669) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide
PubChem CID76945669
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide
SMILESCCCN(CC(N)=NO)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H18FN3O2/c1-3-6-17(8-12(15)16-19)13(18)10-7-9(2)4-5-11(10)14/h4-5,7,19H,3,6,8H2,1-2H3,(H2,15,16)
InChIKeyGHDAPBAWODWYIL-UHFFFAOYSA-N
XLogP1.73
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.73
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-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-chloro-4-methyl-N-propylbenzamide
CID 106863360
N-(2-amino-2-hydroxyiminoethyl)-3,4-difluoro-N-propylbenzamide
CID 76927636
N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
CID 76927767
N-(3-amino-2,2-dimethylpropyl)-2-fluoro-5-methyl-N-propylbenzamide
CID 79667349
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2-fluoro-5-methylbenzamide
CID 76945662
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
N-[2-(dimethylamino)ethyl]-2-fluoro-4-methyl-N-propylbenzamide
CID 79796018
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
CID 107728907
2-amino-5-methyl-N,N-dipropylbenzamide
CID 62073624
N-ethyl-2-fluoro-N-(2-methoxyethyl)-5-methylbenzamide
CID 62512852
N-(2-aminoethyl)-2-fluoro-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107493456

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide (CID 76945669) is N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide is CCCN(CC(N)=NO)C(=O)c1cc(C)ccc1F.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide?
The InChIKey is GHDAPBAWODWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-6-17(8-12(15)16-19)13(18)10-7-9(2)4-5-11(10)14/h4-5,7,19H,3,6,8H2,1-2H3,(H2,15,16).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide?
N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide has a molecular weight of 267.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-2-fluoro-5-methyl-N-propylbenzamide is sourced from PubChem (CID 76945669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).