N-butyl-N'-(pyridin-3-ylmethyl)oxamide

C12H17N3O2 — CID 21212895

IUPACN-butyl-N'-(pyridin-3-ylmethyl)oxamide
SMILESCCCCNC(=O)C(=O)NCc1cccnc1
InChIInChI=1S/C12H17N3O2/c1-2-3-7-14-11(16)12(17)15-9-10-5-4-6-13-8-10/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)(H,15,17)
InChIKeyAJAXUGDYIFSYOT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.61
Rot. Bonds5

About N-butyl-N'-(pyridin-3-ylmethyl)oxamide

N-butyl-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 21212895) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-butyl-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN-butyl-N'-(pyridin-3-ylmethyl)oxamide
PubChem CID21212895
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-butyl-N'-(pyridin-3-ylmethyl)oxamide
SMILESCCCCNC(=O)C(=O)NCc1cccnc1
InChIInChI=1S/C12H17N3O2/c1-2-3-7-14-11(16)12(17)15-9-10-5-4-6-13-8-10/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)(H,15,17)
InChIKeyAJAXUGDYIFSYOT-UHFFFAOYSA-N
XLogP0.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108506711
N-(3-methoxypropyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 3113992
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
N-(2-hydroxyethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 3136535
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
N-[2-(4-hydroxyphenyl)ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108502983
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
N'-(2-hydroxypropyl)-N-(pyridin-3-ylmethyl)oxamide
CID 44998654

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N-butyl-N'-(pyridin-3-ylmethyl)oxamide (CID 21212895) is N-butyl-N'-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N-butyl-N'-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N-butyl-N'-(pyridin-3-ylmethyl)oxamide is CCCCNC(=O)C(=O)NCc1cccnc1.
What is the InChIKey of N-butyl-N'-(pyridin-3-ylmethyl)oxamide?
The InChIKey is AJAXUGDYIFSYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-7-14-11(16)12(17)15-9-10-5-4-6-13-8-10/h4-6,8H,2-3,7,9H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-butyl-N'-(pyridin-3-ylmethyl)oxamide?
N-butyl-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 235.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 21212895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).