2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide

C15H27N3O2 — CID 114292678

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCC2CCCCC2C1)C(N)=NO
InChIInChI=1S/C15H27N3O2/c1-3-15(2,13(16)17-20)14(19)18-9-8-11-6-4-5-7-12(11)10-18/h11-12,20H,3-10H2,1-2H3,(H2,16,17)
InChIKeyAOJWDGWKAJNLLH-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.19
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide (PubChem CID 114292678) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
PubChem CID114292678
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCC2CCCCC2C1)C(N)=NO
InChIInChI=1S/C15H27N3O2/c1-3-15(2,13(16)17-20)14(19)18-9-8-11-6-4-5-7-12(11)10-18/h11-12,20H,3-10H2,1-2H3,(H2,16,17)
InChIKeyAOJWDGWKAJNLLH-UHFFFAOYSA-N
XLogP2.19
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide (CID 114292678) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide is CCC(C)(C(=O)N1CCC2CCCCC2C1)C(N)=NO.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The InChIKey is AOJWDGWKAJNLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-3-15(2,13(16)17-20)14(19)18-9-8-11-6-4-5-7-12(11)10-18/h11-12,20H,3-10H2,1-2H3,(H2,16,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide has a molecular weight of 281.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide is sourced from PubChem (CID 114292678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).