N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide

C17H21N3O3 — CID 22413670

IUPACN-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide
SMILESCC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H21N3O3/c1-10(17(3,4)5)19-13-14(16(23)15(13)22)20(11(2)21)12-6-8-18-9-7-12/h6-10,19H,1-5H3
InChIKeyZPVLRSVLOWVDJC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.21
Rot. Bonds4

About N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide

N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide (PubChem CID 22413670) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide
PubChem CID22413670
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide
SMILESCC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H21N3O3/c1-10(17(3,4)5)19-13-14(16(23)15(13)22)20(11(2)21)12-6-8-18-9-7-12/h6-10,19H,1-5H3
InChIKeyZPVLRSVLOWVDJC-UHFFFAOYSA-N
XLogP2.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide?
The IUPAC name of N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide (CID 22413670) is N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide is CC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O.
What is the InChIKey of N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide?
The InChIKey is ZPVLRSVLOWVDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(17(3,4)5)19-13-14(16(23)15(13)22)20(11(2)21)12-6-8-18-9-7-12/h6-10,19H,1-5H3.
What are the key properties of N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide?
N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide has a molecular weight of 315.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 22413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).