4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

C16H29N3O — CID 77026171

IUPAC4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(NCCCC(N)=NO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O/c1-11(18-4-2-3-15(17)19-20)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,18,20H,2-10H2,1H3,(H2,17,19)
InChIKeyZOYDYLBEKHEKKO-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.71
Rot. Bonds6

About 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77026171) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77026171
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(NCCCC(N)=NO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O/c1-11(18-4-2-3-15(17)19-20)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,18,20H,2-10H2,1H3,(H2,17,19)
InChIKeyZOYDYLBEKHEKKO-UHFFFAOYSA-N
XLogP2.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (CID 77026171) is 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is CC(NCCCC(N)=NO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is ZOYDYLBEKHEKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-11(18-4-2-3-15(17)19-20)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-14,18,20H,2-10H2,1H3,(H2,17,19).
What are the key properties of 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 279.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77026171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).