N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide

C12H15ClFN3O2 — CID 76927767

IUPACN-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
SMILESCCCN(CC(N)=NO)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFN3O2/c1-2-5-17(7-11(15)16-19)12(18)9-4-3-8(14)6-10(9)13/h3-4,6,19H,2,5,7H2,1H3,(H2,15,16)
InChIKeyLGOVPMWNKBIGRI-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.08
Rot. Bonds5

About N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide

N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide (PubChem CID 76927767) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
PubChem CID76927767
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide
SMILESCCCN(CC(N)=NO)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFN3O2/c1-2-5-17(7-11(15)16-19)12(18)9-4-3-8(14)6-10(9)13/h3-4,6,19H,2,5,7H2,1H3,(H2,15,16)
InChIKeyLGOVPMWNKBIGRI-UHFFFAOYSA-N
XLogP2.08
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.08
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)-2-fluoro-5-methyl-N-propylbenzamide
CID 76945669
2-chloro-4-fluoro-N-propyl-N-prop-2-ynylbenzamide
CID 78970523
N-(2-amino-2-hydroxyiminoethyl)-3,4-difluoro-N-propylbenzamide
CID 76927636
methyl 2-[(2-chloro-4-fluorobenzoyl)-ethylamino]acetate
CID 54979189
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
CID 107728907
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 79668411
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417
N-(2-aminoethyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 62686238
2-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-N-propylbenzamide
CID 63110466
N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide
CID 77020847
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide (CID 76927767) is N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide is CCCN(CC(N)=NO)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide?
The InChIKey is LGOVPMWNKBIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-2-5-17(7-11(15)16-19)12(18)9-4-3-8(14)6-10(9)13/h3-4,6,19H,2,5,7H2,1H3,(H2,15,16).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide?
N-(2-amino-2-hydroxyiminoethyl)-2-chloro-4-fluoro-N-propylbenzamide has a molecular weight of 287.72 g/mol, XLogP of 2.08, 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-chloro-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 76927767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).