N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide

C13H18FN3O3 — CID 102884787

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H18FN3O3/c1-3-17(7-6-12(15)16-19)13(18)10-5-4-9(20-2)8-11(10)14/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyFWWBYDKYYJORIN-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.43
Rot. Bonds6

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide (PubChem CID 102884787) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
PubChem CID102884787
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
SMILESCCN(CC/C(N)=N/O)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H18FN3O3/c1-3-17(7-6-12(15)16-19)13(18)10-5-4-9(20-2)8-11(10)14/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyFWWBYDKYYJORIN-UHFFFAOYSA-N
XLogP1.43
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102885106
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-N-ethyl-2-fluorobenzamide
CID 54992948
2-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 78805083
2-fluoro-N,N-bis(2-hydroxyethyl)-4-methoxybenzamide
CID 103604552
N-(2-aminoethyl)-N-butyl-2-fluoro-4-methoxybenzamide
CID 102885358
N-benzyl-N-ethyl-2-fluoro-4-methoxybenzamide
CID 103602990
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methoxy-4-methylbenzamide
CID 76910609
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-3-methoxythiophene-2-carboxamide
CID 81124193
N-(2-aminoethyl)-N-ethyl-2-hydroxy-4-methoxybenzamide
CID 61351225
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
N-[2-(diethylamino)ethyl]-2-fluoro-4-methoxybenzamide
CID 103602887

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide (CID 102884787) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide is CCN(CC/C(N)=N/O)C(=O)c1ccc(OC)cc1F.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide?
The InChIKey is FWWBYDKYYJORIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-17(7-6-12(15)16-19)13(18)10-5-4-9(20-2)8-11(10)14/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide has a molecular weight of 283.30 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 102884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).