N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide

C22H24N4O3 — CID 10200524

IUPACN-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide
SMILESCC(C)(C)C(NC(=O)Cc1ccccc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C22H24N4O3/c1-22(2,3)21(25-16(27)12-14-8-5-4-6-9-14)26-18-17(19(28)20(18)29)24-15-10-7-11-23-13-15/h4-11,13,21,24,26H,12H2,1-3H3,(H,25,27)
InChIKeyYJQSZBIWMNTSFM-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.56
Rot. Bonds7

About N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide

N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide (PubChem CID 10200524) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide
PubChem CID10200524
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide
SMILESCC(C)(C)C(NC(=O)Cc1ccccc1)Nc1c(Nc2cccnc2)c(=O)c1=O
InChIInChI=1S/C22H24N4O3/c1-22(2,3)21(25-16(27)12-14-8-5-4-6-9-14)26-18-17(19(28)20(18)29)24-15-10-7-11-23-13-15/h4-11,13,21,24,26H,12H2,1-3H3,(H,25,27)
InChIKeyYJQSZBIWMNTSFM-UHFFFAOYSA-N
XLogP2.56
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 18379713
3-(3,3-dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
4-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
CID 10156889
3-chloro-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]propyl]benzamide
CID 10134650
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
N-[(2R)-3,3-dimethylbutan-2-yl]-2-phenylacetamide
CID 42561776
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)butanamide
CID 78770706
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 87312515
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-3-phenylpropanamide
CID 73462636
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
CID 87660067

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The IUPAC name of N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide (CID 10200524) is N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The canonical SMILES for N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide is CC(C)(C)C(NC(=O)Cc1ccccc1)Nc1c(Nc2cccnc2)c(=O)c1=O.
What is the InChIKey of N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
The InChIKey is YJQSZBIWMNTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2,3)21(25-16(27)12-14-8-5-4-6-9-14)26-18-17(19(28)20(18)29)24-15-10-7-11-23-13-15/h4-11,13,21,24,26H,12H2,1-3H3,(H,25,27).
What are the key properties of N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide?
N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide has a molecular weight of 392.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]-2-phenylacetamide is sourced from PubChem (CID 10200524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).