4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide

C14H20FN3O3 — CID 81289261

IUPAC4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)c(OC)c1)/C(N)=N/O
InChIInChI=1S/C14H20FN3O3/c1-4-14(5-2,13(16)18-20)17-12(19)9-6-7-10(15)11(8-9)21-3/h6-8,20H,4-5H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyQVWGXXZBSFAROP-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.87
Rot. Bonds6

About 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide

4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide (PubChem CID 81289261) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
PubChem CID81289261
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)c(OC)c1)/C(N)=N/O
InChIInChI=1S/C14H20FN3O3/c1-4-14(5-2,13(16)18-20)17-12(19)9-6-7-10(15)11(8-9)21-3/h6-8,20H,4-5H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyQVWGXXZBSFAROP-UHFFFAOYSA-N
XLogP1.87
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.87
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

3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 107956471
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81284104
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-ethyl-4-fluoro-3-methoxybenzamide
CID 81284884
N-[(2S)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-3-methoxybenzamide
CID 97321512
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
4-fluoro-N-(2-hydroxy-2-methylbutyl)-3-methoxybenzamide
CID 81003078
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-4-chloro-3-fluorobenzamide
CID 107992396
(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
N-(2-amino-4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 81287674

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide?
The IUPAC name of 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide (CID 81289261) is 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide?
The canonical SMILES for 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide is CCC(CC)(NC(=O)c1ccc(F)c(OC)c1)/C(N)=N/O.
What is the InChIKey of 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide?
The InChIKey is QVWGXXZBSFAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-4-14(5-2,13(16)18-20)17-12(19)9-6-7-10(15)11(8-9)21-3/h6-8,20H,4-5H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide?
4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide has a molecular weight of 297.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 81289261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).