N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide

C15H21N5O3 — CID 4610512

IUPACN-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21N5O3/c1-10(9-12(21)17-11-7-5-6-8-16-11)19-20-14(23)13(22)18-15(2,3)4/h5-8H,9H2,1-4H3,(H,18,22)(H,20,23)(H,16,17,21)
InChIKeyUHNUILNJIHYWQL-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.82
Rot. Bonds4

About N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide

N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide (PubChem CID 4610512) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide.

Molecular Properties

Compound NameN-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
PubChem CID4610512
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC NameN-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
SMILESCC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21N5O3/c1-10(9-12(21)17-11-7-5-6-8-16-11)19-20-14(23)13(22)18-15(2,3)4/h5-8H,9H2,1-4H3,(H,18,22)(H,20,23)(H,16,17,21)
InChIKeyUHNUILNJIHYWQL-UHFFFAOYSA-N
XLogP0.82
TPSA112.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]-N-pyridin-2-yloxamide
CID 3129985
N-(4-methoxyphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 5033190
N-(3-methylphenyl)-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide
CID 3101293
4-iodo-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101281
N'-[(Z)-[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]-N-pyridin-3-yloxamide
CID 6163714
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
3-amino-3-methyl-N-pyridin-2-ylbutanamide
CID 64684321
3-amino-5-nitro-N-[(E)-[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 171979086
2-methylsulfanyl-N-pyridin-2-ylacetamide
CID 130725350
3,3-dimethyl-N-pyridin-2-ylpentanamide
CID 134494130
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The IUPAC name of N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide (CID 4610512) is N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide.
What is the SMILES notation for N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The canonical SMILES for N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide is CC(CC(=O)Nc1ccccn1)=NNC(=O)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
The InChIKey is UHNUILNJIHYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-10(9-12(21)17-11-7-5-6-8-16-11)19-20-14(23)13(22)18-15(2,3)4/h5-8H,9H2,1-4H3,(H,18,22)(H,20,23)(H,16,17,21).
What are the key properties of N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide?
N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide has a molecular weight of 319.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]oxamide is sourced from PubChem (CID 4610512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).