2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide

C16H20N4O3 — CID 53371065

IUPAC2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C16H20N4O3/c1-10(2)7-18-12(21)9-20-14-13(15(22)16(14)23)19-8-11-3-5-17-6-4-11/h3-6,10,19-20H,7-9H2,1-2H3,(H,18,21)
InChIKeyWVUBOFMZPIOUCB-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.47
Rot. Bonds8

About 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide

2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide (PubChem CID 53371065) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
PubChem CID53371065
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C16H20N4O3/c1-10(2)7-18-12(21)9-20-14-13(15(22)16(14)23)19-8-11-3-5-17-6-4-11/h3-6,10,19-20H,7-9H2,1-2H3,(H,18,21)
InChIKeyWVUBOFMZPIOUCB-UHFFFAOYSA-N
XLogP0.47
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-pyridin-4-ylacetamide
CID 78975326
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
N-(2-methylpropyl)-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109181042
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
N-(2-methylpropyl)-3-(pyridin-4-ylmethylamino)benzamide
CID 17057983
2-(2,6-dimethylanilino)-N-[2-(2-methylpropylamino)-2-oxoethyl]acetamide
CID 71998712
3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53368407
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172
N-(2,3-dimethylbutyl)-2-pyridin-4-ylacetamide
CID 122136270
2-(4-methylanilino)-N-(2-methylpropyl)acetamide
CID 28585751
3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369285
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide (CID 53371065) is 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CNc1c(NCc2ccncc2)c(=O)c1=O.
What is the InChIKey of 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide?
The InChIKey is WVUBOFMZPIOUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)7-18-12(21)9-20-14-13(15(22)16(14)23)19-8-11-3-5-17-6-4-11/h3-6,10,19-20H,7-9H2,1-2H3,(H,18,21).
What are the key properties of 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide?
2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 53371065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).