1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide

C12H22N4O3 — CID 76926780

IUPAC1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
SMILESCC(C)C(C(=O)N1CCC(C(N)=O)CC1)C(N)=NO
InChIInChI=1S/C12H22N4O3/c1-7(2)9(10(13)15-19)12(18)16-5-3-8(4-6-16)11(14)17/h7-9,19H,3-6H2,1-2H3,(H2,13,15)(H2,14,17)
InChIKeyPKOYMWYZKRSWGS-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.27
Rot. Bonds4

About 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide

1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide (PubChem CID 76926780) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
PubChem CID76926780
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
SMILESCC(C)C(C(=O)N1CCC(C(N)=O)CC1)C(N)=NO
InChIInChI=1S/C12H22N4O3/c1-7(2)9(10(13)15-19)12(18)16-5-3-8(4-6-16)11(14)17/h7-9,19H,3-6H2,1-2H3,(H2,13,15)(H2,14,17)
InChIKeyPKOYMWYZKRSWGS-UHFFFAOYSA-N
XLogP-0.27
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide (CID 76926780) is 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide is CC(C)C(C(=O)N1CCC(C(N)=O)CC1)C(N)=NO.
What is the InChIKey of 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide?
The InChIKey is PKOYMWYZKRSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-7(2)9(10(13)15-19)12(18)16-5-3-8(4-6-16)11(14)17/h7-9,19H,3-6H2,1-2H3,(H2,13,15)(H2,14,17).
What are the key properties of 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide?
1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide has a molecular weight of 270.33 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 76926780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).