3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

C16H24FN3O — CID 77024723

IUPAC3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2ccc(C(N)=NO)cc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-11(2)12-4-3-8-20(9-7-12)15-6-5-13(10-14(15)17)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19)
InChIKeyMZPNBSZXRPRXPI-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.18
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (PubChem CID 77024723) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
PubChem CID77024723
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCCN(c2ccc(C(N)=NO)cc2F)CC1
InChIInChI=1S/C16H24FN3O/c1-11(2)12-4-3-8-20(9-7-12)15-6-5-13(10-14(15)17)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19)
InChIKeyMZPNBSZXRPRXPI-UHFFFAOYSA-N
XLogP3.18
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.18
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

3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 61226785
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
3-fluoro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76910257
3-fluoro-N'-hydroxy-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 76948985
3-fluoro-N'-hydroxy-4-piperazin-1-ylbenzenecarboximidamide
CID 88870309
4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77000724
N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 81273838
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide (CID 77024723) is 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is CC(C)C1CCCN(c2ccc(C(N)=NO)cc2F)CC1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
The InChIKey is MZPNBSZXRPRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-11(2)12-4-3-8-20(9-7-12)15-6-5-13(10-14(15)17)16(18)19-21/h5-6,10-12,21H,3-4,7-9H2,1-2H3,(H2,18,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide has a molecular weight of 293.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77024723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).