3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

C16H29N3O — CID 77026048

IUPAC3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O/c1-10(3-15(17)19-20)18-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19)
InChIKeyFFKDPVSZBFJVFJ-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.71
Rot. Bonds5

About 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide

3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77026048) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77026048
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O/c1-10(3-15(17)19-20)18-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19)
InChIKeyFFKDPVSZBFJVFJ-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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Related Compounds

N'-hydroxy-3-[2-(3-methylcyclohexyl)ethylamino]butanimidamide
CID 64330521
N-[1-(1-adamantyl)ethyl]-3-amino-3-hydroxyimino-2-methylpropanamide
CID 76925000
3-(1-adamantylamino)-N'-hydroxypropanimidamide
CID 77025402
3-(1-adamantylamino)-N'-hydroxy-2-methylpropanimidamide
CID 77025403
5-(1-adamantylamino)-N'-hydroxypentanimidamide
CID 77025404
4-(1-adamantylamino)-N'-hydroxybutanimidamide
CID 77025532
3-[1-(1-adamantyl)ethylamino]-N'-hydroxypropanimidamide
CID 77025920
3-[1-(1-adamantyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77026047
5-[1-(1-adamantyl)ethylamino]-N'-hydroxypentanimidamide
CID 77026049
3-[1-(1-adamantyl)ethylamino]-N'-hydroxypentanimidamide
CID 77026169
2-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
CID 77026170
4-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide
CID 77026171

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide (CID 77026048) is 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is FFKDPVSZBFJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-10(3-15(17)19-20)18-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,18,20H,3-9H2,1-2H3,(H2,17,19).
What are the key properties of 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide?
3-[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 3-[1-(1-adamantyl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77026048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).