N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide

C13H18FN3O3 — CID 76977862

IUPACN-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FN3O3/c1-3-9(7-12(15)17-19)16-13(18)8-4-5-11(20-2)10(14)6-8/h4-6,9,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKLDYQLAEVYUIPB-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.48
Rot. Bonds6

About N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide

N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide (PubChem CID 76977862) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
PubChem CID76977862
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FN3O3/c1-3-9(7-12(15)17-19)16-13(18)8-4-5-11(20-2)10(14)6-8/h4-6,9,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyKLDYQLAEVYUIPB-UHFFFAOYSA-N
XLogP1.48
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
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-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
CID 107728912
N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
CID 76947753
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
CID 103579091
N-(1-chloro-4-methylpentan-2-yl)-3-fluoro-4-methoxybenzamide
CID 114300958
N-(1-bromobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 114307617
3-fluoro-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 27853735
3-fluoro-4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51199371
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoropyridine-4-carboxamide
CID 77054803
3-ethoxy-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 43418103

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide (CID 76977862) is N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide is CCC(CC(N)=NO)NC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide?
The InChIKey is KLDYQLAEVYUIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-9(7-12(15)17-19)16-13(18)8-4-5-11(20-2)10(14)6-8/h4-6,9,19H,3,7H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide?
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide has a molecular weight of 283.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 76977862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).