N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C16H27N3O2 — CID 76926474

IUPACN-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=NO
InChIInChI=1S/C16H27N3O2/c1-9(2)13(14(17)19-21)15(20)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13,21H,3-8H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyZXHVSZBUVCDBBI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.09
Rot. Bonds4

About N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76926474) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76926474
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=NO
InChIInChI=1S/C16H27N3O2/c1-9(2)13(14(17)19-21)15(20)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13,21H,3-8H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyZXHVSZBUVCDBBI-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.09
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 N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76926474) is N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NC12CC3CC(CC(C3)C1)C2)C(N)=NO.
What is the InChIKey of N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is ZXHVSZBUVCDBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-9(2)13(14(17)19-21)15(20)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13,21H,3-8H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 293.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76926474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).