2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide

C14H19F2N3O2 — CID 82799670

IUPAC2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
SMILESCCC(CC)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O
InChIInChI=1S/C14H19F2N3O2/c1-4-14(5-2,13(17)19-21)18-12(20)10-9(15)7-6-8(3)11(10)16/h6-7,21H,4-5H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyINUZKRRUPGHMQM-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.31
Rot. Bonds5

About 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide

2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide (PubChem CID 82799670) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
PubChem CID82799670
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
SMILESCCC(CC)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O
InChIInChI=1S/C14H19F2N3O2/c1-4-14(5-2,13(17)19-21)18-12(20)10-9(15)7-6-8(3)11(10)16/h6-7,21H,4-5H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyINUZKRRUPGHMQM-UHFFFAOYSA-N
XLogP2.31
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.31
H-Bond Donors ≤ 53
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-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
CID 82815896
3-bromo-4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 107956471
N-(1-amino-3-methylpentan-3-yl)-2,6-difluoro-3-methylbenzamide
CID 106164208
4-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methoxybenzamide
CID 81289261
2,4-dichloro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]benzamide
CID 61134108
N-(1-chloro-2-methylpropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816226
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,6-difluoro-3-methylbenzamide
CID 103878793
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930018
N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-1-methylpyrazole-3-carboxamide
CID 103121348
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
CID 82814647

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide?
The IUPAC name of 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide (CID 82799670) is 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide is CCC(CC)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O.
What is the InChIKey of 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide?
The InChIKey is INUZKRRUPGHMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-4-14(5-2,13(17)19-21)18-12(20)10-9(15)7-6-8(3)11(10)16/h6-7,21H,4-5H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide?
2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide has a molecular weight of 299.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide is sourced from PubChem (CID 82799670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).