3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide

C11H21N3O2 — CID 76924604

IUPAC3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
SMILESCC(C(=O)N1CCCCCCC1)C(N)=NO
InChIInChI=1S/C11H21N3O2/c1-9(10(12)13-16)11(15)14-7-5-3-2-4-6-8-14/h9,16H,2-8H2,1H3,(H2,12,13)
InChIKeyRPYOAMPOLIPLAC-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.16
Rot. Bonds2

About 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide

3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide (PubChem CID 76924604) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
PubChem CID76924604
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
SMILESCC(C(=O)N1CCCCCCC1)C(N)=NO
InChIInChI=1S/C11H21N3O2/c1-9(10(12)13-16)11(15)14-7-5-3-2-4-6-8-14/h9,16H,2-8H2,1H3,(H2,12,13)
InChIKeyRPYOAMPOLIPLAC-UHFFFAOYSA-N
XLogP1.16
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.16
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-(4-cyclopentylpiperazin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76941688
3-[4-(dimethylamino)piperidin-1-yl]-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76924633
1-(3-amino-3-hydroxyimino-2-methylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 76924824
N-(1-amino-1-hydroxyiminopropan-2-yl)azepane-1-carboxamide
CID 79152481
3-(3-ethoxypiperidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76926876
3-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76925753
N'-hydroxy-2-methyl-3-oxo-3-(3-propoxypiperidin-1-yl)propanimidamide
CID 76926875
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
N'-hydroxy-3-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)butanimidamide
CID 76926516
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The IUPAC name of 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide (CID 76924604) is 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide.
What is the SMILES notation for 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The canonical SMILES for 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide is CC(C(=O)N1CCCCCCC1)C(N)=NO.
What is the InChIKey of 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The InChIKey is RPYOAMPOLIPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-9(10(12)13-16)11(15)14-7-5-3-2-4-6-8-14/h9,16H,2-8H2,1H3,(H2,12,13).
What are the key properties of 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide has a molecular weight of 227.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide is sourced from PubChem (CID 76924604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).