2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

C16H29N3O — CID 77026170

IUPAC2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCCC(NC(C)C12CC3CC(CC(C3)C1)C2)C(N)=NO
InChIInChI=1S/C16H29N3O/c1-3-14(15(17)19-20)18-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19)
InChIKeyFWHHNOHQJKTLJY-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.71
Rot. Bonds5

About 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77026170) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77026170
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCCC(NC(C)C12CC3CC(CC(C3)C1)C2)C(N)=NO
InChIInChI=1S/C16H29N3O/c1-3-14(15(17)19-20)18-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19)
InChIKeyFWHHNOHQJKTLJY-UHFFFAOYSA-N
XLogP2.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (CID 77026170) is 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is CCC(NC(C)C12CC3CC(CC(C3)C1)C2)C(N)=NO.
What is the InChIKey of 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is FWHHNOHQJKTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-3-14(15(17)19-20)18-10(2)16-7-11-4-12(8-16)6-13(5-11)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19).
What are the key properties of 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 279.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77026170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).