4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide

C15H21N3O2 — CID 77001717

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21N3O2/c16-15(17-20)13-7-5-12(6-8-13)11-14(19)18-9-3-1-2-4-10-18/h5-8,20H,1-4,9-11H2,(H2,16,17)
InChIKeyPQOMSFKBXHJVCC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.73
Rot. Bonds3

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77001717) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77001717
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21N3O2/c16-15(17-20)13-7-5-12(6-8-13)11-14(19)18-9-3-1-2-4-10-18/h5-8,20H,1-4,9-11H2,(H2,16,17)
InChIKeyPQOMSFKBXHJVCC-UHFFFAOYSA-N
XLogP1.73
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.73
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

4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
CID 77000858
N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
CID 77001727
N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
CID 77051993
N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
CID 77126605
N'-hydroxy-4-[(2R)-2-methyl-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 91311863
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
N'-hydroxy-4-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]benzenecarboximidamide
CID 77000982
N'-hydroxy-1-[2-(4-methoxyphenyl)acetyl]piperidine-3-carboximidamide
CID 77041744
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
CID 54082676

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide (CID 77001717) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PQOMSFKBXHJVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-15(17-20)13-7-5-12(6-8-13)11-14(19)18-9-3-1-2-4-10-18/h5-8,20H,1-4,9-11H2,(H2,16,17).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 275.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77001717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).