N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide

C12H17N3O2 — CID 3149552

IUPACN'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide
SMILESCCC(C)NC(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C12H17N3O2/c1-3-9(2)15-12(17)11(16)14-8-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyYWHBEYXNPSTMLH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.61
Rot. Bonds4

About N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide

N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 3149552) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide
PubChem CID3149552
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide
SMILESCCC(C)NC(=O)C(=O)NCc1ccncc1
InChIInChI=1S/C12H17N3O2/c1-3-9(2)15-12(17)11(16)14-8-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyYWHBEYXNPSTMLH-UHFFFAOYSA-N
XLogP0.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide (CID 3149552) is N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide is CCC(C)NC(=O)C(=O)NCc1ccncc1.
What is the InChIKey of N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is YWHBEYXNPSTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-9(2)15-12(17)11(16)14-8-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide?
N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 235.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 3149552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).